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

C27H32N4O6 — CID 91485831

IUPACpropan-2-yl 3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
SMILESCC(=O)N(CCCN1C(=O)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1)Cc1ccccc1
InChIInChI=1S/C27H32N4O6/c1-18(2)37-26(33)24-19(3)28-27(34)30(25(24)22-12-8-13-23(16-22)31(35)36)15-9-14-29(20(4)32)17-21-10-6-5-7-11-21/h5-8,10-13,16,18,24-25H,9,14-15,17H2,1-4H3
InChIKeyGPSXKKNGEKQLCN-UHFFFAOYSA-N
MW508.58 g/mol
LogP4.54
Rot. Bonds10

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

propan-2-yl 3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate (PubChem CID 91485831) has the molecular formula C27H32N4O6 and a molecular weight of 508.58 g/mol. Its IUPAC name is propan-2-yl 3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
PubChem CID91485831
Molecular FormulaC27H32N4O6
Molecular Weight508.58 g/mol
Exact Mass508.23
IUPAC Namepropan-2-yl 3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
SMILESCC(=O)N(CCCN1C(=O)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1)Cc1ccccc1
InChIInChI=1S/C27H32N4O6/c1-18(2)37-26(33)24-19(3)28-27(34)30(25(24)22-12-8-13-23(16-22)31(35)36)15-9-14-29(20(4)32)17-21-10-6-5-7-11-21/h5-8,10-13,16,18,24-25H,9,14-15,17H2,1-4H3
InChIKeyGPSXKKNGEKQLCN-UHFFFAOYSA-N
XLogP4.54
TPSA122.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 91568547
propan-2-yl 3-[3-[benzenesulfonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 90894795
propan-2-yl 6-methyl-3-[3-[methyl(2-phenylbutanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 91146619
propan-2-yl 3-[3-[3-cyclopentylpropanoyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 91050821
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
3-[3-[(2,2-diphenylacetyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 91133565
propan-2-yl 3-[3-[[2-(4-fluorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 91238099
propan-2-yl 3-[3-[[2-(3-fluorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 91101321
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
6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 91064274
6-methyl-3-[3-[methyl-(2-phenylcyclopropanecarbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 90751980
6-methyl-3-[3-[methyl-(4-methylphenyl)sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 91522606

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate (CID 91485831) is propan-2-yl 3-[3-[acetyl(benzyl)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-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate is CC(=O)N(CCCN1C(=O)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1)Cc1ccccc1.
What is the InChIKey of propan-2-yl 3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate?
The InChIKey is GPSXKKNGEKQLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O6/c1-18(2)37-26(33)24-19(3)28-27(34)30(25(24)22-12-8-13-23(16-22)31(35)36)15-9-14-29(20(4)32)17-21-10-6-5-7-11-21/h5-8,10-13,16,18,24-25H,9,14-15,17H2,1-4H3.
What are the key properties of propan-2-yl 3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate?
propan-2-yl 3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate has a molecular weight of 508.58 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 91485831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).