2-[2-(4-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(diethylamino)-2-methylphenyl]acetamide

C26H31ClN4O3 — CID 51368704

About 2-[2-(4-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(diethylamino)-2-methylphenyl]acetamide

2-[2-(4-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(diethylamino)-2-methylphenyl]acetamide (PubChem CID 51368704) has the molecular formula C26H31ClN4O3 and a molecular weight of 483.01 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(diethylamino)-2-methylphenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(4-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(diethylamino)-2-methylphenyl]acetamide
• PubChem CID: 51368704
• Molecular Formula: C26H31ClN4O3
• Molecular Weight: 483.01 g/mol
• Exact Mass: 482.21
• IUPAC Name: 2-[2-(4-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(diethylamino)-2-methylphenyl]acetamide
• SMILES: CCN(CC)c1ccc(NC(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CCO)c2=O)c(C)c1
• InChI: InChI=1S/C26H31ClN4O3/c1-5-30(6-2)21-11-12-23(17(3)15-21)29-24(33)16-31-25(19-7-9-20(27)10-8-19)28-18(4)22(13-14-32)26(31)34/h7-12,15,32H,5-6,13-14,16H2,1-4H3,(H,29,33)
• InChIKey: PQAMKOBCCPQUMA-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.01
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(diethylamino)-2-methylphenyl]acetamide?

The IUPAC name of 2-[2-(4-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(diethylamino)-2-methylphenyl]acetamide (CID 51368704) is 2-[2-(4-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(diethylamino)-2-methylphenyl]acetamide.

What is the SMILES notation for 2-[2-(4-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(diethylamino)-2-methylphenyl]acetamide?

The canonical SMILES for 2-[2-(4-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(diethylamino)-2-methylphenyl]acetamide is CCN(CC)c1ccc(NC(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CCO)c2=O)c(C)c1.

What is the InChIKey of 2-[2-(4-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(diethylamino)-2-methylphenyl]acetamide?

The InChIKey is PQAMKOBCCPQUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O3/c1-5-30(6-2)21-11-12-23(17(3)15-21)29-24(33)16-31-25(19-7-9-20(27)10-8-19)28-18(4)22(13-14-32)26(31)34/h7-12,15,32H,5-6,13-14,16H2,1-4H3,(H,29,33).

What are the key properties of 2-[2-(4-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(diethylamino)-2-methylphenyl]acetamide?

2-[2-(4-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(diethylamino)-2-methylphenyl]acetamide has a molecular weight of 483.01 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[4-(diethylamino)-2-methylphenyl]acetamide is sourced from PubChem (CID 51368704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).