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

C67H56Cl2F3N11O11S — CID 158345388

IUPAC2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-thiophen-3-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-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(Cl)n1.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(-c3ccsc3)n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)nc(Cl)n2)ccc1F
InChIInChI=1S/C28H23FN4O4S.C25H22ClFN4O4.C14H11ClFN3O3/c1-15-10-16(2-6-21(15)29)13-30-26(34)23-12-24(32-25(31-23)19-8-9-38-14-19)27(35)33-22-7-4-17-11-18(28(36)37)3-5-20(17)22;1-13-9-14(3-7-18(13)27)12-28-22(32)20-11-21(31-25(26)30-20)23(33)29-19-8-5-15-10-16(24(34)35-2)4-6-17(15)19;1-7-4-8(2-3-9(7)16)6-17-12(20)10-5-11(13(21)22)19-14(15)18-10/h2-3,5-6,8-12,14,22H,4,7,13H2,1H3,(H,30,34)(H,33,35)(H,36,37);3-4,6-7,9-11,19H,5,8,12H2,1-2H3,(H,28,32)(H,29,33);2-5H,6H2,1H3,(H,17,20)(H,21,22)/t22-;19-;/m00./s1
InChIKeyGRRBLPZONPJXNL-INICSDFJSA-N
MW1351.22 g/mol
LogP10.62
Rot. Bonds17

About 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-thiophen-3-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-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-thiophen-3-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 158345388) has the molecular formula C67H56Cl2F3N11O11S and a molecular weight of 1351.22 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-thiophen-3-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-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-thiophen-3-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID158345388
Molecular FormulaC67H56Cl2F3N11O11S
Molecular Weight1351.22 g/mol
Exact Mass1349.32
IUPAC Name2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-thiophen-3-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-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(Cl)n1.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(-c3ccsc3)n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)nc(Cl)n2)ccc1F
InChIInChI=1S/C28H23FN4O4S.C25H22ClFN4O4.C14H11ClFN3O3/c1-15-10-16(2-6-21(15)29)13-30-26(34)23-12-24(32-25(31-23)19-8-9-38-14-19)27(35)33-22-7-4-17-11-18(28(36)37)3-5-20(17)22;1-13-9-14(3-7-18(13)27)12-28-22(32)20-11-21(31-25(26)30-20)23(33)29-19-8-5-15-10-16(24(34)35-2)4-6-17(15)19;1-7-4-8(2-3-9(7)16)6-17-12(20)10-5-11(13(21)22)19-14(15)18-10/h2-3,5-6,8-12,14,22H,4,7,13H2,1H3,(H,30,34)(H,33,35)(H,36,37);3-4,6-7,9-11,19H,5,8,12H2,1-2H3,(H,28,32)(H,29,33);2-5H,6H2,1H3,(H,17,20)(H,21,22)/t22-;19-;/m00./s1
InChIKeyGRRBLPZONPJXNL-INICSDFJSA-N
XLogP10.62
TPSA323.74 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001351.22
LogP ≤ 510.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

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

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Related Compounds

(1S)-1-[[2-(1-benzothiophen-3-yl)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58687024
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-thiophen-3-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58687122
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-thiophen-2-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58687150
(1S)-1-[[2-(1-benzothiophen-3-yl)-6-[1-[(4-fluoro-3-methylphenyl)methylamino]ethenyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 143273009
2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;2-chloro-6-methoxycarbonylpyrimidine-4-carboxylic acid;(1S)-1-[[2-(dimethylamino)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-(dimethylamino)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;methyl 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate;methyl 2-chloro-6-methylpyrimidine-4-carboxylate;methyl (1S)-1-[[2-(dimethylamino)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 158588396
(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;methyl (1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 160056990
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 160946057
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
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 161651822
(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;dimethyl 2-aminopyrimidine-4,6-dicarboxylate;4,6-dimethylpyrimidin-2-amine;methyl (1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate
CID 161876471
tert-butyl 2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetate;2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid
CID 162009764
4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate
CID 162045845

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-thiophen-3-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-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-thiophen-3-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (CID 158345388) is 2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-thiophen-3-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-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-thiophen-3-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-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-thiophen-3-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-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(Cl)n1.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(-c3ccsc3)n2)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;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-thiophen-3-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is GRRBLPZONPJXNL-INICSDFJSA-N. The full InChI is InChI=1S/C28H23FN4O4S.C25H22ClFN4O4.C14H11ClFN3O3/c1-15-10-16(2-6-21(15)29)13-30-26(34)23-12-24(32-25(31-23)19-8-9-38-14-19)27(35)33-22-7-4-17-11-18(28(36)37)3-5-20(17)22;1-13-9-14(3-7-18(13)27)12-28-22(32)20-11-21(31-25(26)30-20)23(33)29-19-8-5-15-10-16(24(34)35-2)4-6-17(15)19;1-7-4-8(2-3-9(7)16)6-17-12(20)10-5-11(13(21)22)19-14(15)18-10/h2-3,5-6,8-12,14,22H,4,7,13H2,1H3,(H,30,34)(H,33,35)(H,36,37);3-4,6-7,9-11,19H,5,8,12H2,1-2H3,(H,28,32)(H,29,33);2-5H,6H2,1H3,(H,17,20)(H,21,22)/t22-;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-thiophen-3-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-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-thiophen-3-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 1351.22 g/mol, XLogP of 10.62, 17 rotatable bonds, 7 hydrogen bond donors, and 16 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-thiophen-3-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 158345388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).