N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide

C20H18N4O3S — CID 136834508

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136834508) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
• PubChem CID: 136834508
• Molecular Formula: C20H18N4O3S
• Molecular Weight: 394.46 g/mol
• Exact Mass: 394.11
• IUPAC Name: N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
• SMILES: COc1ccc(Cc2nc(C(=O)Nc3sc(C)c(C)c3C#N)cc(=O)[nH]2)cc1
• InChI: InChI=1S/C20H18N4O3S/c1-11-12(2)28-20(15(11)10-21)24-19(26)16-9-18(25)23-17(22-16)8-13-4-6-14(27-3)7-5-13/h4-7,9H,8H2,1-3H3,(H,24,26)(H,22,23,25)
• InChIKey: HNIXUHZBZLHZER-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 107.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.46
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide?

The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 136834508) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide.

What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide?

The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide is COc1ccc(Cc2nc(C(=O)Nc3sc(C)c(C)c3C#N)cc(=O)[nH]2)cc1.

What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide?

The InChIKey is HNIXUHZBZLHZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-11-12(2)28-20(15(11)10-21)24-19(26)16-9-18(25)23-17(22-16)8-13-4-6-14(27-3)7-5-13/h4-7,9H,8H2,1-3H3,(H,24,26)(H,22,23,25).

What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide?

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 394.46 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136834508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).