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

C28H34ClN3O5 — CID 11409934

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

propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl(3-phenoxypropanoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 11409934) has the molecular formula C28H34ClN3O5 and a molecular weight of 528.05 g/mol. Its IUPAC name is propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl(3-phenoxypropanoyl)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-phenoxypropanoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 11409934
• Molecular Formula: C28H34ClN3O5
• Molecular Weight: 528.05 g/mol
• Exact Mass: 527.22
• IUPAC Name: propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl(3-phenoxypropanoyl)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)CCOc2ccccc2)C(=O)N1
• InChI: InChI=1S/C28H34ClN3O5/c1-19(2)37-27(34)25-20(3)30-28(35)32(26(25)21-10-8-11-22(29)18-21)16-9-15-31(4)24(33)14-17-36-23-12-6-5-7-13-23/h5-8,10-13,18-19,26H,9,14-17H2,1-4H3,(H,30,35)
• InChIKey: MTXGIVSFENPXFJ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.05
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl(3-phenoxypropanoyl)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-phenoxypropanoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 11409934) is propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl(3-phenoxypropanoyl)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-phenoxypropanoyl)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-phenoxypropanoyl)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)CCOc2ccccc2)C(=O)N1.

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

The InChIKey is MTXGIVSFENPXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O5/c1-19(2)37-27(34)25-20(3)30-28(35)32(26(25)21-10-8-11-22(29)18-21)16-9-15-31(4)24(33)14-17-36-23-12-6-5-7-13-23/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-phenoxypropanoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl(3-phenoxypropanoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 528.05 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl(3-phenoxypropanoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 11409934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).