N-[[4-chloro-3-[4-[4-(diethylaminosulfanyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide

C25H29ClN4O2S — CID 145302672

About N-[[4-chloro-3-[4-[4-(diethylaminosulfanyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide

N-[[4-chloro-3-[4-[4-(diethylaminosulfanyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 145302672) has the molecular formula C25H29ClN4O2S and a molecular weight of 485.05 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-[4-(diethylaminosulfanyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[[4-chloro-3-[4-[4-(diethylaminosulfanyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
• PubChem CID: 145302672
• Molecular Formula: C25H29ClN4O2S
• Molecular Weight: 485.05 g/mol
• Exact Mass: 484.17
• IUPAC Name: N-[[4-chloro-3-[4-[4-(diethylaminosulfanyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
• SMILES: CCN(CC)Sc1ccc(-c2cc(=O)[nH]c(-c3cc(CNC(=O)C(C)C)ccc3Cl)n2)cc1
• InChI: InChI=1S/C25H29ClN4O2S/c1-5-30(6-2)33-19-10-8-18(9-11-19)22-14-23(31)29-24(28-22)20-13-17(7-12-21(20)26)15-27-25(32)16(3)4/h7-14,16H,5-6,15H2,1-4H3,(H,27,32)(H,28,29,31)
• InChIKey: IUSLEOVWCMOSAJ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.05
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-[4-(diethylaminosulfanyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?

The IUPAC name of N-[[4-chloro-3-[4-[4-(diethylaminosulfanyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (CID 145302672) is N-[[4-chloro-3-[4-[4-(diethylaminosulfanyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.

What is the SMILES notation for N-[[4-chloro-3-[4-[4-(diethylaminosulfanyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?

The canonical SMILES for N-[[4-chloro-3-[4-[4-(diethylaminosulfanyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is CCN(CC)Sc1ccc(-c2cc(=O)[nH]c(-c3cc(CNC(=O)C(C)C)ccc3Cl)n2)cc1.

What is the InChIKey of N-[[4-chloro-3-[4-[4-(diethylaminosulfanyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?

The InChIKey is IUSLEOVWCMOSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2S/c1-5-30(6-2)33-19-10-8-18(9-11-19)22-14-23(31)29-24(28-22)20-13-17(7-12-21(20)26)15-27-25(32)16(3)4/h7-14,16H,5-6,15H2,1-4H3,(H,27,32)(H,28,29,31).

What are the key properties of N-[[4-chloro-3-[4-[4-(diethylaminosulfanyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?

N-[[4-chloro-3-[4-[4-(diethylaminosulfanyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 485.05 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-3-[4-[4-(diethylaminosulfanyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 145302672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).