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

C64H57F3N16O7 — CID 157188688

About 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

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 (PubChem CID 157188688) has the molecular formula C64H57F3N16O7 and a molecular weight of 1219.26 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157188688
• Molecular Formula: C64H57F3N16O7
• Molecular Weight: 1219.26 g/mol
• Exact Mass: 1218.45
• IUPAC Name: 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
• SMILES: Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(CC#N)ccc43)ncn2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(Cc5nn[nH]n5)ccc43)ncn2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)ncn2)ccc1F
• InChI: InChI=1S/C25H23FN8O2.C25H22FN5O2.C14H12FN3O3/c1-14-8-16(3-6-19(14)26)12-27-24(35)21-11-22(29-13-28-21)25(36)30-20-7-4-17-9-15(2-5-18(17)20)10-23-31-33-34-32-23;1-15-10-17(3-6-20(15)26)13-28-24(32)22-12-23(30-14-29-22)25(33)31-21-7-4-18-11-16(8-9-27)2-5-19(18)21;1-8-4-9(2-3-10(8)15)6-16-13(19)11-5-12(14(20)21)18-7-17-11/h2-3,5-6,8-9,11,13,20H,4,7,10,12H2,1H3,(H,27,35)(H,30,36)(H,31,32,33,34);2-3,5-6,10-12,14,21H,4,7-8,13H2,1H3,(H,28,32)(H,31,33);2-5,7H,6H2,1H3,(H,16,19)(H,20,21)/t20-;21-;/m00./s1
• InChIKey: APKYTSBUGQBHNR-HHQUOYSZSA-N
• XLogP: 7.27
• TPSA: 338.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1219.26
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(CC#N)ccc43)ncn2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(Cc5nn[nH]n5)ccc43)ncn2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)ncn2)ccc1F.

What is the InChIKey of 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?

The InChIKey is APKYTSBUGQBHNR-HHQUOYSZSA-N. The full InChI is InChI=1S/C25H23FN8O2.C25H22FN5O2.C14H12FN3O3/c1-14-8-16(3-6-19(14)26)12-27-24(35)21-11-22(29-13-28-21)25(36)30-20-7-4-17-9-15(2-5-18(17)20)10-23-31-33-34-32-23;1-15-10-17(3-6-20(15)26)13-28-24(32)22-12-23(30-14-29-22)25(33)31-21-7-4-18-11-16(8-9-27)2-5-19(18)21;1-8-4-9(2-3-10(8)15)6-16-13(19)11-5-12(14(20)21)18-7-17-11/h2-3,5-6,8-9,11,13,20H,4,7,10,12H2,1H3,(H,27,35)(H,30,36)(H,31,32,33,34);2-3,5-6,10-12,14,21H,4,7-8,13H2,1H3,(H,28,32)(H,31,33);2-5,7H,6H2,1H3,(H,16,19)(H,20,21)/t20-;21-;/m00./s1.

What are the key properties of 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?

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 has a molecular weight of 1219.26 g/mol, XLogP of 7.27, 17 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157188688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).