2-methylpropyl 4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate

C26H30N4O6 — CID 3909520

About 2-methylpropyl 4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate

2-methylpropyl 4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3909520) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is 2-methylpropyl 4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 3909520
• Molecular Formula: C26H30N4O6
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.22
• IUPAC Name: 2-methylpropyl 4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCN1C(=O)NC(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)C(C(=O)OCC(C)C)=C1C
• InChI: InChI=1S/C26H30N4O6/c1-5-13-29-17(4)22(25(32)36-15-16(2)3)23(28-26(29)33)18-9-11-20(12-10-18)27-24(31)19-7-6-8-21(14-19)30(34)35/h6-12,14,16,23H,5,13,15H2,1-4H3,(H,27,31)(H,28,33)
• InChIKey: SRENFUOFXFUDKX-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
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 2-methylpropyl 4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of 2-methylpropyl 4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 3909520) is 2-methylpropyl 4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for 2-methylpropyl 4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for 2-methylpropyl 4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)C(C(=O)OCC(C)C)=C1C.

What is the InChIKey of 2-methylpropyl 4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is SRENFUOFXFUDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6/c1-5-13-29-17(4)22(25(32)36-15-16(2)3)23(28-26(29)33)18-9-11-20(12-10-18)27-24(31)19-7-6-8-21(14-19)30(34)35/h6-12,14,16,23H,5,13,15H2,1-4H3,(H,27,31)(H,28,33).

What are the key properties of 2-methylpropyl 4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

2-methylpropyl 4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 494.55 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3909520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).