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

C32H35N5O7 — CID 91261668

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

propan-2-yl 6-methyl-3-[3-[methyl-[6-(4-methylphenoxy)pyridine-3-carbonyl]amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate (PubChem CID 91261668) has the molecular formula C32H35N5O7 and a molecular weight of 601.66 g/mol. Its IUPAC name is propan-2-yl 6-methyl-3-[3-[methyl-[6-(4-methylphenoxy)pyridine-3-carbonyl]amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 6-methyl-3-[3-[methyl-[6-(4-methylphenoxy)pyridine-3-carbonyl]amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
• PubChem CID: 91261668
• Molecular Formula: C32H35N5O7
• Molecular Weight: 601.66 g/mol
• Exact Mass: 601.25
• IUPAC Name: propan-2-yl 6-methyl-3-[3-[methyl-[6-(4-methylphenoxy)pyridine-3-carbonyl]amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
• SMILES: CC1=NC(=O)N(CCCN(C)C(=O)c2ccc(Oc3ccc(C)cc3)nc2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OC(C)C
• InChI: InChI=1S/C32H35N5O7/c1-20(2)43-31(39)28-22(4)34-32(40)36(29(28)23-8-6-9-25(18-23)37(41)42)17-7-16-35(5)30(38)24-12-15-27(33-19-24)44-26-13-10-21(3)11-14-26/h6,8-15,18-20,28-29H,7,16-17H2,1-5H3
• InChIKey: VMZZGQATVJGLMY-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 144.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.66
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of propan-2-yl 6-methyl-3-[3-[methyl-[6-(4-methylphenoxy)pyridine-3-carbonyl]amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate (CID 91261668) is propan-2-yl 6-methyl-3-[3-[methyl-[6-(4-methylphenoxy)pyridine-3-carbonyl]amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for propan-2-yl 6-methyl-3-[3-[methyl-[6-(4-methylphenoxy)pyridine-3-carbonyl]amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate is CC1=NC(=O)N(CCCN(C)C(=O)c2ccc(Oc3ccc(C)cc3)nc2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OC(C)C.

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

The InChIKey is VMZZGQATVJGLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O7/c1-20(2)43-31(39)28-22(4)34-32(40)36(29(28)23-8-6-9-25(18-23)37(41)42)17-7-16-35(5)30(38)24-12-15-27(33-19-24)44-26-13-10-21(3)11-14-26/h6,8-15,18-20,28-29H,7,16-17H2,1-5H3.

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

propan-2-yl 6-methyl-3-[3-[methyl-[6-(4-methylphenoxy)pyridine-3-carbonyl]amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate has a molecular weight of 601.66 g/mol, XLogP of 5.76, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 6-methyl-3-[3-[methyl-[6-(4-methylphenoxy)pyridine-3-carbonyl]amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 91261668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).