propan-2-yl 3-[3-[benzenesulfonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate

C25H30N4O7S — CID 90894795

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

propan-2-yl 3-[3-[benzenesulfonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate (PubChem CID 90894795) has the molecular formula C25H30N4O7S and a molecular weight of 530.60 g/mol. Its IUPAC name is propan-2-yl 3-[3-[benzenesulfonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-[3-[benzenesulfonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
• PubChem CID: 90894795
• Molecular Formula: C25H30N4O7S
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.18
• IUPAC Name: propan-2-yl 3-[3-[benzenesulfonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
• SMILES: CC1=NC(=O)N(CCCN(C)S(=O)(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OC(C)C
• InChI: InChI=1S/C25H30N4O7S/c1-17(2)36-24(30)22-18(3)26-25(31)28(23(22)19-10-8-11-20(16-19)29(32)33)15-9-14-27(4)37(34,35)21-12-6-5-7-13-21/h5-8,10-13,16-17,22-23H,9,14-15H2,1-4H3
• InChIKey: HLIFHOBOPGHYMZ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 139.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[benzenesulfonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 3-[3-[benzenesulfonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate (CID 90894795) is propan-2-yl 3-[3-[benzenesulfonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for propan-2-yl 3-[3-[benzenesulfonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate is CC1=NC(=O)N(CCCN(C)S(=O)(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OC(C)C.

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

The InChIKey is HLIFHOBOPGHYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O7S/c1-17(2)36-24(30)22-18(3)26-25(31)28(23(22)19-10-8-11-20(16-19)29(32)33)15-9-14-27(4)37(34,35)21-12-6-5-7-13-21/h5-8,10-13,16-17,22-23H,9,14-15H2,1-4H3.

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

propan-2-yl 3-[3-[benzenesulfonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate has a molecular weight of 530.60 g/mol, XLogP of 3.81, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[3-[benzenesulfonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 90894795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).