2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carboxylic acid;methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

C80H73ClF4N14O17 — CID 161180957

IUPAC2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carboxylic acid;methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(OC)n1.COc1nc(C(=O)NCc2ccc(F)c(C)c2)cc(C(=O)N[C@H]2CCc3cc(C(=O)O)ccc32)n1.COc1nc(C(=O)O)cc(C(=O)NCc2ccc(F)c(C)c2)n1.Cc1cc(CNC(=O)c2cc(C(=O)O)nc(Cl)n2)ccc1F
InChIInChI=1S/C26H25FN4O5.C25H23FN4O5.C15H14FN3O4.C14H11ClFN3O3/c1-14-10-15(4-8-19(14)27)13-28-23(32)21-12-22(31-26(30-21)36-3)24(33)29-20-9-6-16-11-17(25(34)35-2)5-7-18(16)20;1-13-9-14(3-7-18(13)26)12-27-22(31)20-11-21(30-25(29-20)35-2)23(32)28-19-8-5-15-10-16(24(33)34)4-6-17(15)19;1-8-5-9(3-4-10(8)16)7-17-13(20)11-6-12(14(21)22)19-15(18-11)23-2;1-7-4-8(2-3-9(7)16)6-17-12(20)10-5-11(13(21)22)19-14(15)18-10/h4-5,7-8,10-12,20H,6,9,13H2,1-3H3,(H,28,32)(H,29,33);3-4,6-7,9-11,19H,5,8,12H2,1-2H3,(H,27,31)(H,28,32)(H,33,34);3-6H,7H2,1-2H3,(H,17,20)(H,21,22);2-5H,6H2,1H3,(H,17,20)(H,21,22)/t20-;19-;;/m00../s1
InChIKeyUSLGJBYMOMRDAE-STQQFBBDSA-N
MW1613.99 g/mol
LogP9.81
Rot. Bonds23

About 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carboxylic acid;methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carboxylic acid;methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 161180957) has the molecular formula C80H73ClF4N14O17 and a molecular weight of 1613.99 g/mol. Its IUPAC name is 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carboxylic acid;methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Name2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carboxylic acid;methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID161180957
Molecular FormulaC80H73ClF4N14O17
Molecular Weight1613.99 g/mol
Exact Mass1612.49
IUPAC Name2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carboxylic acid;methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(OC)n1.COc1nc(C(=O)NCc2ccc(F)c(C)c2)cc(C(=O)N[C@H]2CCc3cc(C(=O)O)ccc32)n1.COc1nc(C(=O)O)cc(C(=O)NCc2ccc(F)c(C)c2)n1.Cc1cc(CNC(=O)c2cc(C(=O)O)nc(Cl)n2)ccc1F
InChIInChI=1S/C26H25FN4O5.C25H23FN4O5.C15H14FN3O4.C14H11ClFN3O3/c1-14-10-15(4-8-19(14)27)13-28-23(32)21-12-22(31-26(30-21)36-3)24(33)29-20-9-6-16-11-17(25(34)35-2)5-7-18(16)20;1-13-9-14(3-7-18(13)26)12-27-22(31)20-11-21(30-25(29-20)35-2)23(32)28-19-8-5-15-10-16(24(33)34)4-6-17(15)19;1-8-5-9(3-4-10(8)16)7-17-13(20)11-6-12(14(21)22)19-15(18-11)23-2;1-7-4-8(2-3-9(7)16)6-17-12(20)10-5-11(13(21)22)19-14(15)18-10/h4-5,7-8,10-12,20H,6,9,13H2,1-3H3,(H,28,32)(H,29,33);3-4,6-7,9-11,19H,5,8,12H2,1-2H3,(H,27,31)(H,28,32)(H,33,34);3-6H,7H2,1-2H3,(H,17,20)(H,21,22);2-5H,6H2,1H3,(H,17,20)(H,21,22)/t20-;19-;;/m00../s1
InChIKeyUSLGJBYMOMRDAE-STQQFBBDSA-N
XLogP9.81
TPSA443.61 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001613.99
LogP ≤ 59.81
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Analyze 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carboxylic acid;methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate with MolForge

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Related Compounds

methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 58686112
methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 58686158
(1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686270
methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 58686452
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-morpholin-4-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686784
methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-[hydroxy(methoxy)methyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 143273293
2-(aminomethylideneamino)-6-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 70321056
4-N-[(1S)-5-(cyanomethyl)-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 157188688
4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 157235164
6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate
CID 157286195
(2R,4S)-4-[(4-carbamoyl-2-oxo-1H-pyrimidine-6-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid;methyl 2-chloro-6-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylate
CID 157459473
6-[[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-(2-amino-2-oxoethyl)amino]methyl]-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4-carboxamide;2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;6-[[[(1S)-1-(4-acetyl-3-methylphenyl)ethyl]-(2-amino-2-oxoethyl)amino]methyl]-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4-carboxamide;2-[[(1S)-1-(4-acetyl-3-methylphenyl)ethyl]-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;6-[[(4-acetyl-3-methylphenyl)methyl-(2-amino-2-oxoethyl)amino]methyl]-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4-carboxamide;2-[(4-acetylphenyl)methyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid
CID 157883890

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carboxylic acid;methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carboxylic acid;methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (CID 161180957) is 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carboxylic acid;methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carboxylic acid;methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carboxylic acid;methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(OC)n1.COc1nc(C(=O)NCc2ccc(F)c(C)c2)cc(C(=O)N[C@H]2CCc3cc(C(=O)O)ccc32)n1.COc1nc(C(=O)O)cc(C(=O)NCc2ccc(F)c(C)c2)n1.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;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carboxylic acid;methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is USLGJBYMOMRDAE-STQQFBBDSA-N. The full InChI is InChI=1S/C26H25FN4O5.C25H23FN4O5.C15H14FN3O4.C14H11ClFN3O3/c1-14-10-15(4-8-19(14)27)13-28-23(32)21-12-22(31-26(30-21)36-3)24(33)29-20-9-6-16-11-17(25(34)35-2)5-7-18(16)20;1-13-9-14(3-7-18(13)26)12-27-22(31)20-11-21(30-25(29-20)35-2)23(32)28-19-8-5-15-10-16(24(33)34)4-6-17(15)19;1-8-5-9(3-4-10(8)16)7-17-13(20)11-6-12(14(21)22)19-15(18-11)23-2;1-7-4-8(2-3-9(7)16)6-17-12(20)10-5-11(13(21)22)19-14(15)18-10/h4-5,7-8,10-12,20H,6,9,13H2,1-3H3,(H,28,32)(H,29,33);3-4,6-7,9-11,19H,5,8,12H2,1-2H3,(H,27,31)(H,28,32)(H,33,34);3-6H,7H2,1-2H3,(H,17,20)(H,21,22);2-5H,6H2,1H3,(H,17,20)(H,21,22)/t20-;19-;;/m00../s1.
What are the key properties of 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carboxylic acid;methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carboxylic acid;methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 1613.99 g/mol, XLogP of 9.81, 23 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carboxylic acid;methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 161180957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).