propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C28H34ClN3O4 — CID 11785560

About propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate

propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 11785560) has the molecular formula C28H34ClN3O4 and a molecular weight of 512.05 g/mol. Its IUPAC name is propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 11785560
• Molecular Formula: C28H34ClN3O4
• Molecular Weight: 512.05 g/mol
• Exact Mass: 511.22
• IUPAC Name: propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)CCc2ccccc2)C(=O)N1
• InChI: InChI=1S/C28H34ClN3O4/c1-19(2)36-27(34)25-20(3)30-28(35)32(26(25)22-12-8-13-23(29)18-22)17-9-16-31(4)24(33)15-14-21-10-6-5-7-11-21/h5-8,10-13,18-19,26H,9,14-17H2,1-4H3,(H,30,35)
• InChIKey: URHOGHOMIMXVGQ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.05
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 11785560) is propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)CCc2ccccc2)C(=O)N1.

What is the InChIKey of propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is URHOGHOMIMXVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O4/c1-19(2)36-27(34)25-20(3)30-28(35)32(26(25)22-12-8-13-23(29)18-22)17-9-16-31(4)24(33)15-14-21-10-6-5-7-11-21/h5-8,10-13,18-19,26H,9,14-17H2,1-4H3,(H,30,35).

What are the key properties of propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 512.05 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 11785560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).