2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;2-chloro-6-methoxycarbonylpyrimidine-4-carboxylic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid;methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate;methyl 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate;methyl 2-chloro-6-methylpyrimidine-4-carboxylate;methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoate;methyl 4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoate

C166H140Cl4F7N41O37 — CID 161124285

IUPAC2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;2-chloro-6-methoxycarbonylpyrimidine-4-carboxylic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid;methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate;methyl 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate;methyl 2-chloro-6-methylpyrimidine-4-carboxylate;methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoate;methyl 4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(Cl)n1.COC(=O)c1cc(C(=O)O)nc(Cl)n1.COC(=O)c1cc(C)nc(Cl)n1.COC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)n3c(=O)[nH]nc3n2)cc1.COC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc(On3nnc4ccccc43)n2)cc1.COC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3n[nH]c(=O)n23)cc1.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)n3c(=O)[nH]nc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)nc3n[nH]c(=O)n23)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)nc(Cl)n2)ccc1F
InChIInChI=1S/C29H24FN7O5.2C24H21FN6O5.2C23H19FN6O5.C15H13ClFN3O3.C14H11ClFN3O3.C7H5ClN2O4.C7H7ClN2O2/c1-17-13-19(9-12-21(17)30)16-32-27(39)24-14-23(26(38)31-15-18-7-10-20(11-8-18)28(40)41-2)33-29(34-24)42-37-25-6-4-3-5-22(25)35-36-37;1-13-9-15(5-8-17(13)25)12-26-20(32)18-10-19(31-23(28-18)29-30-24(31)35)21(33)27-11-14-3-6-16(7-4-14)22(34)36-2;1-13-9-15(5-8-17(13)25)12-27-21(33)19-10-18(28-23-29-30-24(35)31(19)23)20(32)26-11-14-3-6-16(7-4-14)22(34)36-2;1-12-8-14(4-7-16(12)24)11-25-19(31)17-9-18(30-22(27-17)28-29-23(30)35)20(32)26-10-13-2-5-15(6-3-13)21(33)34;1-12-8-14(4-7-16(12)24)11-26-20(32)18-9-17(27-22-28-29-23(35)30(18)22)19(31)25-10-13-2-5-15(6-3-13)21(33)34;1-8-5-9(3-4-10(8)17)7-18-13(21)11-6-12(14(22)23-2)20-15(16)19-11;1-7-4-8(2-3-9(7)16)6-17-12(20)10-5-11(13(21)22)19-14(15)18-10;1-14-6(13)4-2-3(5(11)12)9-7(8)10-4;1-4-3-5(6(11)12-2)10-7(8)9-4/h3-14H,15-16H2,1-2H3,(H,31,38)(H,32,39);2*3-10H,11-12H2,1-2H3,(H,26,32)(H,27,33)(H,30,35);2*2-9H,10-11H2,1H3,(H,25,31)(H,26,32)(H,29,35)(H,33,34);3-6H,7H2,1-2H3,(H,18,21);2-5H,6H2,1H3,(H,17,20)(H,21,22);2H,1H3,(H,11,12);3H,1-2H3
InChIKeyULIUXFBHCJCANV-UHFFFAOYSA-N
MW3575.99 g/mol
LogP15.37
Rot. Bonds48

About 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;2-chloro-6-methoxycarbonylpyrimidine-4-carboxylic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid;methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate;methyl 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate;methyl 2-chloro-6-methylpyrimidine-4-carboxylate;methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoate;methyl 4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoate

2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;2-chloro-6-methoxycarbonylpyrimidine-4-carboxylic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid;methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate;methyl 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate;methyl 2-chloro-6-methylpyrimidine-4-carboxylate;methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoate;methyl 4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoate (PubChem CID 161124285) has the molecular formula C166H140Cl4F7N41O37 and a molecular weight of 3575.99 g/mol. Its IUPAC name is 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;2-chloro-6-methoxycarbonylpyrimidine-4-carboxylic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid;methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate;methyl 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate;methyl 2-chloro-6-methylpyrimidine-4-carboxylate;methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoate;methyl 4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Name2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;2-chloro-6-methoxycarbonylpyrimidine-4-carboxylic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid;methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate;methyl 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate;methyl 2-chloro-6-methylpyrimidine-4-carboxylate;methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoate;methyl 4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoate
PubChem CID161124285
Molecular FormulaC166H140Cl4F7N41O37
Molecular Weight3575.99 g/mol
Exact Mass3571.90
IUPAC Name2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;2-chloro-6-methoxycarbonylpyrimidine-4-carboxylic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid;methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate;methyl 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate;methyl 2-chloro-6-methylpyrimidine-4-carboxylate;methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoate;methyl 4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(Cl)n1.COC(=O)c1cc(C(=O)O)nc(Cl)n1.COC(=O)c1cc(C)nc(Cl)n1.COC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)n3c(=O)[nH]nc3n2)cc1.COC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc(On3nnc4ccccc43)n2)cc1.COC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3n[nH]c(=O)n23)cc1.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)n3c(=O)[nH]nc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)nc3n[nH]c(=O)n23)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)nc(Cl)n2)ccc1F
InChIInChI=1S/C29H24FN7O5.2C24H21FN6O5.2C23H19FN6O5.C15H13ClFN3O3.C14H11ClFN3O3.C7H5ClN2O4.C7H7ClN2O2/c1-17-13-19(9-12-21(17)30)16-32-27(39)24-14-23(26(38)31-15-18-7-10-20(11-8-18)28(40)41-2)33-29(34-24)42-37-25-6-4-3-5-22(25)35-36-37;1-13-9-15(5-8-17(13)25)12-26-20(32)18-10-19(31-23(28-18)29-30-24(31)35)21(33)27-11-14-3-6-16(7-4-14)22(34)36-2;1-13-9-15(5-8-17(13)25)12-27-21(33)19-10-18(28-23-29-30-24(35)31(19)23)20(32)26-11-14-3-6-16(7-4-14)22(34)36-2;1-12-8-14(4-7-16(12)24)11-25-19(31)17-9-18(30-22(27-17)28-29-23(30)35)20(32)26-10-13-2-5-15(6-3-13)21(33)34;1-12-8-14(4-7-16(12)24)11-26-20(32)18-9-17(27-22-28-29-23(35)30(18)22)19(31)25-10-13-2-5-15(6-3-13)21(33)34;1-8-5-9(3-4-10(8)17)7-18-13(21)11-6-12(14(22)23-2)20-15(16)19-11;1-7-4-8(2-3-9(7)16)6-17-12(20)10-5-11(13(21)22)19-14(15)18-10;1-14-6(13)4-2-3(5(11)12)9-7(8)10-4;1-4-3-5(6(11)12-2)10-7(8)9-4/h3-14H,15-16H2,1-2H3,(H,31,38)(H,32,39);2*3-10H,11-12H2,1-2H3,(H,26,32)(H,27,33)(H,30,35);2*2-9H,10-11H2,1H3,(H,25,31)(H,26,32)(H,29,35)(H,33,34);3-6H,7H2,1-2H3,(H,18,21);2-5H,6H2,1H3,(H,17,20)(H,21,22);2H,1H3,(H,11,12);3H,1-2H3
InChIKeyULIUXFBHCJCANV-UHFFFAOYSA-N
XLogP15.37
TPSA1077.24 Ų
H-Bond Donors20
H-Bond Acceptors58
Rotatable Bonds48
Heavy Atoms255
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003575.99
LogP ≤ 515.37
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1058

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;2-chloro-6-methoxycarbonylpyrimidine-4-carboxylic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid;methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate;methyl 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate;methyl 2-chloro-6-methylpyrimidine-4-carboxylate;methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoate;methyl 4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;2-chloro-6-methoxycarbonylpyrimidine-4-carboxylic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid;methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate;methyl 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate;methyl 2-chloro-6-methylpyrimidine-4-carboxylate;methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoate;methyl 4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoate?
The IUPAC name of 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;2-chloro-6-methoxycarbonylpyrimidine-4-carboxylic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid;methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate;methyl 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate;methyl 2-chloro-6-methylpyrimidine-4-carboxylate;methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoate;methyl 4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoate (CID 161124285) is 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;2-chloro-6-methoxycarbonylpyrimidine-4-carboxylic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid;methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate;methyl 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate;methyl 2-chloro-6-methylpyrimidine-4-carboxylate;methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoate;methyl 4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;2-chloro-6-methoxycarbonylpyrimidine-4-carboxylic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid;methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate;methyl 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate;methyl 2-chloro-6-methylpyrimidine-4-carboxylate;methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoate;methyl 4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoate?
The canonical SMILES for 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;2-chloro-6-methoxycarbonylpyrimidine-4-carboxylic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid;methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate;methyl 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate;methyl 2-chloro-6-methylpyrimidine-4-carboxylate;methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoate;methyl 4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoate is COC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(Cl)n1.COC(=O)c1cc(C(=O)O)nc(Cl)n1.COC(=O)c1cc(C)nc(Cl)n1.COC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)n3c(=O)[nH]nc3n2)cc1.COC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc(On3nnc4ccccc43)n2)cc1.COC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3n[nH]c(=O)n23)cc1.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)n3c(=O)[nH]nc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)nc3n[nH]c(=O)n23)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)nc(Cl)n2)ccc1F.
What is the InChIKey of 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;2-chloro-6-methoxycarbonylpyrimidine-4-carboxylic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid;methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate;methyl 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate;methyl 2-chloro-6-methylpyrimidine-4-carboxylate;methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoate;methyl 4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoate?
The InChIKey is ULIUXFBHCJCANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN7O5.2C24H21FN6O5.2C23H19FN6O5.C15H13ClFN3O3.C14H11ClFN3O3.C7H5ClN2O4.C7H7ClN2O2/c1-17-13-19(9-12-21(17)30)16-32-27(39)24-14-23(26(38)31-15-18-7-10-20(11-8-18)28(40)41-2)33-29(34-24)42-37-25-6-4-3-5-22(25)35-36-37;1-13-9-15(5-8-17(13)25)12-26-20(32)18-10-19(31-23(28-18)29-30-24(31)35)21(33)27-11-14-3-6-16(7-4-14)22(34)36-2;1-13-9-15(5-8-17(13)25)12-27-21(33)19-10-18(28-23-29-30-24(35)31(19)23)20(32)26-11-14-3-6-16(7-4-14)22(34)36-2;1-12-8-14(4-7-16(12)24)11-25-19(31)17-9-18(30-22(27-17)28-29-23(30)35)20(32)26-10-13-2-5-15(6-3-13)21(33)34;1-12-8-14(4-7-16(12)24)11-26-20(32)18-9-17(27-22-28-29-23(35)30(18)22)19(31)25-10-13-2-5-15(6-3-13)21(33)34;1-8-5-9(3-4-10(8)17)7-18-13(21)11-6-12(14(22)23-2)20-15(16)19-11;1-7-4-8(2-3-9(7)16)6-17-12(20)10-5-11(13(21)22)19-14(15)18-10;1-14-6(13)4-2-3(5(11)12)9-7(8)10-4;1-4-3-5(6(11)12-2)10-7(8)9-4/h3-14H,15-16H2,1-2H3,(H,31,38)(H,32,39);2*3-10H,11-12H2,1-2H3,(H,26,32)(H,27,33)(H,30,35);2*2-9H,10-11H2,1H3,(H,25,31)(H,26,32)(H,29,35)(H,33,34);3-6H,7H2,1-2H3,(H,18,21);2-5H,6H2,1H3,(H,17,20)(H,21,22);2H,1H3,(H,11,12);3H,1-2H3.
What are the key properties of 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;2-chloro-6-methoxycarbonylpyrimidine-4-carboxylic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid;methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate;methyl 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate;methyl 2-chloro-6-methylpyrimidine-4-carboxylate;methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoate;methyl 4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoate?
2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;2-chloro-6-methoxycarbonylpyrimidine-4-carboxylic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid;methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate;methyl 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate;methyl 2-chloro-6-methylpyrimidine-4-carboxylate;methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoate;methyl 4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoate has a molecular weight of 3575.99 g/mol, XLogP of 15.37, 48 rotatable bonds, 20 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;2-chloro-6-methoxycarbonylpyrimidine-4-carboxylic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid;methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate;methyl 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate;methyl 2-chloro-6-methylpyrimidine-4-carboxylate;methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoate;methyl 4-[[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 161124285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).