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

C28H34N4O7 — CID 11364681

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

propan-2-yl 6-methyl-3-[3-[methyl-(2-phenylmethoxyacetyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 11364681) has the molecular formula C28H34N4O7 and a molecular weight of 538.60 g/mol. Its IUPAC name is propan-2-yl 6-methyl-3-[3-[methyl-(2-phenylmethoxyacetyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 6-methyl-3-[3-[methyl-(2-phenylmethoxyacetyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 11364681
• Molecular Formula: C28H34N4O7
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.24
• IUPAC Name: propan-2-yl 6-methyl-3-[3-[methyl-(2-phenylmethoxyacetyl)amino]propyl]-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)COCc2ccccc2)C(=O)N1
• InChI: InChI=1S/C28H34N4O7/c1-19(2)39-27(34)25-20(3)29-28(35)31(26(25)22-12-8-13-23(16-22)32(36)37)15-9-14-30(4)24(33)18-38-17-21-10-6-5-7-11-21/h5-8,10-13,16,19,26H,9,14-15,17-18H2,1-4H3,(H,29,35)
• InChIKey: DUVSFSOUTZIYFY-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 131.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
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 6-methyl-3-[3-[methyl-(2-phenylmethoxyacetyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 6-methyl-3-[3-[methyl-(2-phenylmethoxyacetyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 11364681) is propan-2-yl 6-methyl-3-[3-[methyl-(2-phenylmethoxyacetyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for propan-2-yl 6-methyl-3-[3-[methyl-(2-phenylmethoxyacetyl)amino]propyl]-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)COCc2ccccc2)C(=O)N1.

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

The InChIKey is DUVSFSOUTZIYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O7/c1-19(2)39-27(34)25-20(3)29-28(35)31(26(25)22-12-8-13-23(16-22)32(36)37)15-9-14-30(4)24(33)18-38-17-21-10-6-5-7-11-21/h5-8,10-13,16,19,26H,9,14-15,17-18H2,1-4H3,(H,29,35).

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

propan-2-yl 6-methyl-3-[3-[methyl-(2-phenylmethoxyacetyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 538.60 g/mol, XLogP of 3.95, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 6-methyl-3-[3-[methyl-(2-phenylmethoxyacetyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 11364681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).