2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(dimethylamino)ethyl]butanamide

C25H38N4O2S — CID 42740190

About 2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(dimethylamino)ethyl]butanamide

2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(dimethylamino)ethyl]butanamide (PubChem CID 42740190) has the molecular formula C25H38N4O2S and a molecular weight of 458.67 g/mol. Its IUPAC name is 2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(dimethylamino)ethyl]butanamide.

Molecular Properties

• Compound Name: 2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(dimethylamino)ethyl]butanamide
• PubChem CID: 42740190
• Molecular Formula: C25H38N4O2S
• Molecular Weight: 458.67 g/mol
• Exact Mass: 458.27
• IUPAC Name: 2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(dimethylamino)ethyl]butanamide
• SMILES: CCC(Sc1nc(C)c(Cc2ccc(C(C)(C)C)cc2)c(=O)n1C)C(=O)NCCN(C)C
• InChI: InChI=1S/C25H38N4O2S/c1-9-21(22(30)26-14-15-28(6)7)32-24-27-17(2)20(23(31)29(24)8)16-18-10-12-19(13-11-18)25(3,4)5/h10-13,21H,9,14-16H2,1-8H3,(H,26,30)
• InChIKey: PAXOSNPNJMCWEC-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.67
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(dimethylamino)ethyl]butanamide?

The IUPAC name of 2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(dimethylamino)ethyl]butanamide (CID 42740190) is 2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(dimethylamino)ethyl]butanamide.

What is the SMILES notation for 2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(dimethylamino)ethyl]butanamide?

The canonical SMILES for 2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(dimethylamino)ethyl]butanamide is CCC(Sc1nc(C)c(Cc2ccc(C(C)(C)C)cc2)c(=O)n1C)C(=O)NCCN(C)C.

What is the InChIKey of 2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(dimethylamino)ethyl]butanamide?

The InChIKey is PAXOSNPNJMCWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2S/c1-9-21(22(30)26-14-15-28(6)7)32-24-27-17(2)20(23(31)29(24)8)16-18-10-12-19(13-11-18)25(3,4)5/h10-13,21H,9,14-16H2,1-8H3,(H,26,30).

What are the key properties of 2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(dimethylamino)ethyl]butanamide?

2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(dimethylamino)ethyl]butanamide has a molecular weight of 458.67 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(dimethylamino)ethyl]butanamide is sourced from PubChem (CID 42740190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).