4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(1-methoxypropan-2-yl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]benzoic acid

C28H35ClN2O4 — CID 121465716

About 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(1-methoxypropan-2-yl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]benzoic acid

4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(1-methoxypropan-2-yl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]benzoic acid (PubChem CID 121465716) has the molecular formula C28H35ClN2O4 and a molecular weight of 499.05 g/mol. Its IUPAC name is 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(1-methoxypropan-2-yl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(1-methoxypropan-2-yl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]benzoic acid
• PubChem CID: 121465716
• Molecular Formula: C28H35ClN2O4
• Molecular Weight: 499.05 g/mol
• Exact Mass: 498.23
• IUPAC Name: 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(1-methoxypropan-2-yl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]benzoic acid
• SMILES: COCC(C)C1=CN(c2ccc(C(=O)O)cc2)C(=O)N[C@@]1(C)c1ccc(CCC(C)(C)C)c(Cl)c1
• InChI: InChI=1S/C28H35ClN2O4/c1-18(17-35-6)23-16-31(22-11-8-20(9-12-22)25(32)33)26(34)30-28(23,5)21-10-7-19(24(29)15-21)13-14-27(2,3)4/h7-12,15-16,18H,13-14,17H2,1-6H3,(H,30,34)(H,32,33)/t18?,28-/m0/s1
• InChIKey: FDPAQUSMQUPJTP-QGRUVSRESA-N
• XLogP: 6.63
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.05
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(1-methoxypropan-2-yl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]benzoic acid?

The IUPAC name of 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(1-methoxypropan-2-yl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]benzoic acid (CID 121465716) is 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(1-methoxypropan-2-yl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]benzoic acid.

What is the SMILES notation for 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(1-methoxypropan-2-yl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]benzoic acid?

The canonical SMILES for 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(1-methoxypropan-2-yl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]benzoic acid is COCC(C)C1=CN(c2ccc(C(=O)O)cc2)C(=O)N[C@@]1(C)c1ccc(CCC(C)(C)C)c(Cl)c1.

What is the InChIKey of 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(1-methoxypropan-2-yl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]benzoic acid?

The InChIKey is FDPAQUSMQUPJTP-QGRUVSRESA-N. The full InChI is InChI=1S/C28H35ClN2O4/c1-18(17-35-6)23-16-31(22-11-8-20(9-12-22)25(32)33)26(34)30-28(23,5)21-10-7-19(24(29)15-21)13-14-27(2,3)4/h7-12,15-16,18H,13-14,17H2,1-6H3,(H,30,34)(H,32,33)/t18?,28-/m0/s1.

What are the key properties of 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(1-methoxypropan-2-yl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]benzoic acid?

4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(1-methoxypropan-2-yl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]benzoic acid has a molecular weight of 499.05 g/mol, XLogP of 6.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(1-methoxypropan-2-yl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]benzoic acid is sourced from PubChem (CID 121465716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).