methyl (6S)-3-butyl-4-methyl-2-oxo-6-[3-[(4-phenylbenzoyl)amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate

C30H31N3O4 — CID 93098677

About methyl (6S)-3-butyl-4-methyl-2-oxo-6-[3-[(4-phenylbenzoyl)amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-3-butyl-4-methyl-2-oxo-6-[3-[(4-phenylbenzoyl)amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93098677) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is methyl (6S)-3-butyl-4-methyl-2-oxo-6-[3-[(4-phenylbenzoyl)amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (6S)-3-butyl-4-methyl-2-oxo-6-[3-[(4-phenylbenzoyl)amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93098677
• Molecular Formula: C30H31N3O4
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.23
• IUPAC Name: methyl (6S)-3-butyl-4-methyl-2-oxo-6-[3-[(4-phenylbenzoyl)amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCCN1C(=O)N[C@@H](c2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)C(C(=O)OC)=C1C
• InChI: InChI=1S/C30H31N3O4/c1-4-5-18-33-20(2)26(29(35)37-3)27(32-30(33)36)24-12-9-13-25(19-24)31-28(34)23-16-14-22(15-17-23)21-10-7-6-8-11-21/h6-17,19,27H,4-5,18H2,1-3H3,(H,31,34)(H,32,36)/t27-/m0/s1
• InChIKey: IIXPAPKMSCSQID-MHZLTWQESA-N
• XLogP: 5.92
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-butyl-4-methyl-2-oxo-6-[3-[(4-phenylbenzoyl)amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl (6S)-3-butyl-4-methyl-2-oxo-6-[3-[(4-phenylbenzoyl)amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 93098677) is methyl (6S)-3-butyl-4-methyl-2-oxo-6-[3-[(4-phenylbenzoyl)amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl (6S)-3-butyl-4-methyl-2-oxo-6-[3-[(4-phenylbenzoyl)amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl (6S)-3-butyl-4-methyl-2-oxo-6-[3-[(4-phenylbenzoyl)amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)N[C@@H](c2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)C(C(=O)OC)=C1C.

What is the InChIKey of methyl (6S)-3-butyl-4-methyl-2-oxo-6-[3-[(4-phenylbenzoyl)amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is IIXPAPKMSCSQID-MHZLTWQESA-N. The full InChI is InChI=1S/C30H31N3O4/c1-4-5-18-33-20(2)26(29(35)37-3)27(32-30(33)36)24-12-9-13-25(19-24)31-28(34)23-16-14-22(15-17-23)21-10-7-6-8-11-21/h6-17,19,27H,4-5,18H2,1-3H3,(H,31,34)(H,32,36)/t27-/m0/s1.

What are the key properties of methyl (6S)-3-butyl-4-methyl-2-oxo-6-[3-[(4-phenylbenzoyl)amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?

methyl (6S)-3-butyl-4-methyl-2-oxo-6-[3-[(4-phenylbenzoyl)amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S)-3-butyl-4-methyl-2-oxo-6-[3-[(4-phenylbenzoyl)amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93098677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).