propan-2-yl 3-[3-[(4-chlorobenzoyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C26H29ClN4O6 — CID 11318519

About propan-2-yl 3-[3-[(4-chlorobenzoyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

propan-2-yl 3-[3-[(4-chlorobenzoyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 11318519) has the molecular formula C26H29ClN4O6 and a molecular weight of 528.99 g/mol. Its IUPAC name is propan-2-yl 3-[3-[(4-chlorobenzoyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-[3-[(4-chlorobenzoyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 11318519
• Molecular Formula: C26H29ClN4O6
• Molecular Weight: 528.99 g/mol
• Exact Mass: 528.18
• IUPAC Name: propan-2-yl 3-[3-[(4-chlorobenzoyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)N(CCCN(C)C(=O)c2ccc(Cl)cc2)C(=O)N1
• InChI: InChI=1S/C26H29ClN4O6/c1-16(2)37-25(33)22-17(3)28-26(34)30(23(22)19-7-5-8-21(15-19)31(35)36)14-6-13-29(4)24(32)18-9-11-20(27)12-10-18/h5,7-12,15-16,23H,6,13-14H2,1-4H3,(H,28,34)
• InChIKey: MSGOFCUUSCUPIM-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 122.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.99
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 3-[3-[(4-chlorobenzoyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 11318519) is propan-2-yl 3-[3-[(4-chlorobenzoyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for propan-2-yl 3-[3-[(4-chlorobenzoyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)N(CCCN(C)C(=O)c2ccc(Cl)cc2)C(=O)N1.

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

The InChIKey is MSGOFCUUSCUPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O6/c1-16(2)37-25(33)22-17(3)28-26(34)30(23(22)19-7-5-8-21(15-19)31(35)36)14-6-13-29(4)24(32)18-9-11-20(27)12-10-18/h5,7-12,15-16,23H,6,13-14H2,1-4H3,(H,28,34).

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

propan-2-yl 3-[3-[(4-chlorobenzoyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 528.99 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[3-[(4-chlorobenzoyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 11318519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).