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

C28H34N4O6 — CID 91134493

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

propan-2-yl 3-[3-[[2-(4-ethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate (PubChem CID 91134493) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is propan-2-yl 3-[3-[[2-(4-ethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-[3-[[2-(4-ethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
• PubChem CID: 91134493
• Molecular Formula: C28H34N4O6
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.25
• IUPAC Name: propan-2-yl 3-[3-[[2-(4-ethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
• SMILES: CCc1ccc(C(=O)CNCCCN2C(=O)N=C(C)C(C(=O)OC(C)C)C2c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C28H34N4O6/c1-5-20-10-12-21(13-11-20)24(33)17-29-14-7-15-31-26(22-8-6-9-23(16-22)32(36)37)25(19(4)30-28(31)35)27(34)38-18(2)3/h6,8-13,16,18,25-26,29H,5,7,14-15,17H2,1-4H3
• InChIKey: WFEVIWSFLLOYGR-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 131.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[2-(4-ethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 3-[3-[[2-(4-ethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate (CID 91134493) is propan-2-yl 3-[3-[[2-(4-ethylphenyl)-2-oxoethyl]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-[[2-(4-ethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 3-[3-[[2-(4-ethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate is CCc1ccc(C(=O)CNCCCN2C(=O)N=C(C)C(C(=O)OC(C)C)C2c2cccc([N+](=O)[O-])c2)cc1.

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

The InChIKey is WFEVIWSFLLOYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-5-20-10-12-21(13-11-20)24(33)17-29-14-7-15-31-26(22-8-6-9-23(16-22)32(36)37)25(19(4)30-28(31)35)27(34)38-18(2)3/h6,8-13,16,18,25-26,29H,5,7,14-15,17H2,1-4H3.

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

propan-2-yl 3-[3-[[2-(4-ethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate has a molecular weight of 522.60 g/mol, XLogP of 4.53, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[3-[[2-(4-ethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 91134493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).