6-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide

C61H53F2N17O7 — CID 158370190

About 6-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide

6-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide (PubChem CID 158370190) has the molecular formula C61H53F2N17O7 and a molecular weight of 1174.20 g/mol. Its IUPAC name is 6-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 158370190
• Molecular Formula: C61H53F2N17O7
• Molecular Weight: 1174.20 g/mol
• Exact Mass: 1173.43
• IUPAC Name: 6-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
• SMILES: C[C@H](NC(=O)c1cc(C(=O)O)ncn1)c1ccc(C#N)cc1.Cc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(-c4nn[nH]n4)cc3)ncn2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C#N)cc3)ncn2)ccc1F
• InChI: InChI=1S/C23H21FN8O2.C23H20FN5O2.C15H12N4O3/c1-13-9-15(3-8-18(13)24)11-25-22(33)19-10-20(27-12-26-19)23(34)28-14(2)16-4-6-17(7-5-16)21-29-31-32-30-21;1-14-9-17(5-8-19(14)24)12-26-22(30)20-10-21(28-13-27-20)23(31)29-15(2)18-6-3-16(11-25)4-7-18;1-9(11-4-2-10(7-16)3-5-11)19-14(20)12-6-13(15(21)22)18-8-17-12/h3-10,12,14H,11H2,1-2H3,(H,25,33)(H,28,34)(H,29,30,31,32);3-10,13,15H,12H2,1-2H3,(H,26,30)(H,29,31);2-6,8-9H,1H3,(H,19,20)(H,21,22)/t14-;15-;9-/m000/s1
• InChIKey: GUNCGEVJJIDOLK-PMFDUNDASA-N
• XLogP: 7.28
• TPSA: 362.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1174.20
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 6-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide (CID 158370190) is 6-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 6-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 6-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide is C[C@H](NC(=O)c1cc(C(=O)O)ncn1)c1ccc(C#N)cc1.Cc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(-c4nn[nH]n4)cc3)ncn2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C#N)cc3)ncn2)ccc1F.

What is the InChIKey of 6-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide?

The InChIKey is GUNCGEVJJIDOLK-PMFDUNDASA-N. The full InChI is InChI=1S/C23H21FN8O2.C23H20FN5O2.C15H12N4O3/c1-13-9-15(3-8-18(13)24)11-25-22(33)19-10-20(27-12-26-19)23(34)28-14(2)16-4-6-17(7-5-16)21-29-31-32-30-21;1-14-9-17(5-8-19(14)24)12-26-22(30)20-10-21(28-13-27-20)23(31)29-15(2)18-6-3-16(11-25)4-7-18;1-9(11-4-2-10(7-16)3-5-11)19-14(20)12-6-13(15(21)22)18-8-17-12/h3-10,12,14H,11H2,1-2H3,(H,25,33)(H,28,34)(H,29,30,31,32);3-10,13,15H,12H2,1-2H3,(H,26,30)(H,29,31);2-6,8-9H,1H3,(H,19,20)(H,21,22)/t14-;15-;9-/m000/s1.

What are the key properties of 6-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide?

6-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 1174.20 g/mol, XLogP of 7.28, 17 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 158370190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).