3-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-phenylethyl]-6-oxo-1,2-dihydropyrimidine-4-carboxamide

C29H32N4O3S — CID 175249697

About 3-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-phenylethyl]-6-oxo-1,2-dihydropyrimidine-4-carboxamide

3-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-phenylethyl]-6-oxo-1,2-dihydropyrimidine-4-carboxamide (PubChem CID 175249697) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is 3-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-phenylethyl]-6-oxo-1,2-dihydropyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-phenylethyl]-6-oxo-1,2-dihydropyrimidine-4-carboxamide
• PubChem CID: 175249697
• Molecular Formula: C29H32N4O3S
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.22
• IUPAC Name: 3-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-phenylethyl]-6-oxo-1,2-dihydropyrimidine-4-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(Cc2ccccc2)NC(=O)C2=CC(=O)NCN2C(=O)CC(C)(C)C)cc1
• InChI: InChI=1S/C29H32N4O3S/c1-19-27(37-18-31-19)22-12-10-21(11-13-22)23(14-20-8-6-5-7-9-20)32-28(36)24-15-25(34)30-17-33(24)26(35)16-29(2,3)4/h5-13,15,18,23H,14,16-17H2,1-4H3,(H,30,34)(H,32,36)
• InChIKey: OBRVINAAUMQNDQ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-phenylethyl]-6-oxo-1,2-dihydropyrimidine-4-carboxamide?

The IUPAC name of 3-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-phenylethyl]-6-oxo-1,2-dihydropyrimidine-4-carboxamide (CID 175249697) is 3-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-phenylethyl]-6-oxo-1,2-dihydropyrimidine-4-carboxamide.

What is the SMILES notation for 3-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-phenylethyl]-6-oxo-1,2-dihydropyrimidine-4-carboxamide?

The canonical SMILES for 3-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-phenylethyl]-6-oxo-1,2-dihydropyrimidine-4-carboxamide is Cc1ncsc1-c1ccc(C(Cc2ccccc2)NC(=O)C2=CC(=O)NCN2C(=O)CC(C)(C)C)cc1.

What is the InChIKey of 3-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-phenylethyl]-6-oxo-1,2-dihydropyrimidine-4-carboxamide?

The InChIKey is OBRVINAAUMQNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3S/c1-19-27(37-18-31-19)22-12-10-21(11-13-22)23(14-20-8-6-5-7-9-20)32-28(36)24-15-25(34)30-17-33(24)26(35)16-29(2,3)4/h5-13,15,18,23H,14,16-17H2,1-4H3,(H,30,34)(H,32,36).

What are the key properties of 3-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-phenylethyl]-6-oxo-1,2-dihydropyrimidine-4-carboxamide?

3-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-phenylethyl]-6-oxo-1,2-dihydropyrimidine-4-carboxamide has a molecular weight of 516.67 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-phenylethyl]-6-oxo-1,2-dihydropyrimidine-4-carboxamide is sourced from PubChem (CID 175249697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).