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

C112H107Cl4F5N24O23 — CID 158588396

About 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

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 (PubChem CID 158588396) has the molecular formula C112H107Cl4F5N24O23 and a molecular weight of 2394.03 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;(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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158588396
• Molecular Formula: C112H107Cl4F5N24O23
• Molecular Weight: 2394.03 g/mol
• Exact Mass: 2390.66
• IUPAC Name: 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
• SMILES: 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)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(N(C)C)n1.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(N(C)C)n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)nc(Cl)n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)nc(N(C)C)n2)ccc1F
• InChI: InChI=1S/C27H28FN5O4.C26H26FN5O4.C16H17FN4O3.C15H13ClFN3O3.C14H11ClFN3O3.C7H5ClN2O4.C7H7ClN2O2/c1-15-11-16(5-9-20(15)28)14-29-24(34)22-13-23(32-27(31-22)33(2)3)25(35)30-21-10-7-17-12-18(26(36)37-4)6-8-19(17)21;1-14-10-15(4-8-19(14)27)13-28-23(33)21-12-22(31-26(30-21)32(2)3)24(34)29-20-9-6-16-11-17(25(35)36)5-7-18(16)20;1-9-6-10(4-5-11(9)17)8-18-14(22)12-7-13(15(23)24)20-16(19-12)21(2)3;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/h5-6,8-9,11-13,21H,7,10,14H2,1-4H3,(H,29,34)(H,30,35);4-5,7-8,10-12,20H,6,9,13H2,1-3H3,(H,28,33)(H,29,34)(H,35,36);4-7H,8H2,1-3H3,(H,18,22)(H,23,24);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/t21-;20-;;;;;/m00...../s1
• InChIKey: HUCWFUAIDFXXBY-FXOFFPGSSA-N
• XLogP: 14.12
• TPSA: 648.28 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 36
• Rotatable Bonds: 30
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2394.03
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

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;(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?

The IUPAC name of 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) is 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.

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;(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?

The canonical SMILES for 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 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)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(N(C)C)n1.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(N(C)C)n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)nc(Cl)n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)nc(N(C)C)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;(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?

The InChIKey is HUCWFUAIDFXXBY-FXOFFPGSSA-N. The full InChI is InChI=1S/C27H28FN5O4.C26H26FN5O4.C16H17FN4O3.C15H13ClFN3O3.C14H11ClFN3O3.C7H5ClN2O4.C7H7ClN2O2/c1-15-11-16(5-9-20(15)28)14-29-24(34)22-13-23(32-27(31-22)33(2)3)25(35)30-21-10-7-17-12-18(26(36)37-4)6-8-19(17)21;1-14-10-15(4-8-19(14)27)13-28-23(33)21-12-22(31-26(30-21)32(2)3)24(34)29-20-9-6-16-11-17(25(35)36)5-7-18(16)20;1-9-6-10(4-5-11(9)17)8-18-14(22)12-7-13(15(23)24)20-16(19-12)21(2)3;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/h5-6,8-9,11-13,21H,7,10,14H2,1-4H3,(H,29,34)(H,30,35);4-5,7-8,10-12,20H,6,9,13H2,1-3H3,(H,28,33)(H,29,34)(H,35,36);4-7H,8H2,1-3H3,(H,18,22)(H,23,24);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/t21-;20-;;;;;/m00...../s1.

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;(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?

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 has a molecular weight of 2394.03 g/mol, XLogP of 14.12, 30 rotatable bonds, 11 hydrogen bond donors, and 36 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;(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 is sourced from PubChem (CID 158588396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).