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

C23H23ClN4O6 — CID 42661303

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

methyl 6-[3-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661303) has the molecular formula C23H23ClN4O6 and a molecular weight of 486.91 g/mol. Its IUPAC name is methyl 6-[3-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[3-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42661303
• Molecular Formula: C23H23ClN4O6
• Molecular Weight: 486.91 g/mol
• Exact Mass: 486.13
• IUPAC Name: methyl 6-[3-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCN1C(=O)NC(c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2)C(C(=O)OC)=C1C
• InChI: InChI=1S/C23H23ClN4O6/c1-4-10-27-13(2)19(22(30)34-3)20(26-23(27)31)14-6-5-7-15(11-14)25-21(29)17-9-8-16(28(32)33)12-18(17)24/h5-9,11-12,20H,4,10H2,1-3H3,(H,25,29)(H,26,31)
• InChIKey: YVFDIXSBOVRVSQ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.91
LogP ≤ 5	4.42
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 methyl 6-[3-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 6-[3-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42661303) is methyl 6-[3-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 6-[3-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2)C(C(=O)OC)=C1C.

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

The InChIKey is YVFDIXSBOVRVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O6/c1-4-10-27-13(2)19(22(30)34-3)20(26-23(27)31)14-6-5-7-15(11-14)25-21(29)17-9-8-16(28(32)33)12-18(17)24/h5-9,11-12,20H,4,10H2,1-3H3,(H,25,29)(H,26,31).

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

methyl 6-[3-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 486.91 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[3-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).