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

C25H28N4O6 — CID 5209827

IUPAC2-methylpropyl 3-ethyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=O)NC(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)C(C(=O)OCC(C)C)=C1C
InChIInChI=1S/C25H28N4O6/c1-5-28-16(4)21(24(31)35-14-15(2)3)22(27-25(28)32)17-9-11-19(12-10-17)26-23(30)18-7-6-8-20(13-18)29(33)34/h6-13,15,22H,5,14H2,1-4H3,(H,26,30)(H,27,32)
InChIKeyVCRIJPWYKOKGOA-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.41
Rot. Bonds8

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

2-methylpropyl 3-ethyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 5209827) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-methylpropyl 3-ethyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-ethyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID5209827
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name2-methylpropyl 3-ethyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=O)NC(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)C(C(=O)OCC(C)C)=C1C
InChIInChI=1S/C25H28N4O6/c1-5-28-16(4)21(24(31)35-14-15(2)3)22(27-25(28)32)17-9-11-19(12-10-17)26-23(30)18-7-6-8-20(13-18)29(33)34/h6-13,15,22H,5,14H2,1-4H3,(H,26,30)(H,27,32)
InChIKeyVCRIJPWYKOKGOA-UHFFFAOYSA-N
XLogP4.41
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.41
H-Bond Donors ≤ 52
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'}

Analyze 2-methylpropyl 3-ethyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

2-methylpropyl 4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 3909520
methyl 3-butyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3953927
ethyl (6S)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7035376
2-methylpropyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661086
2-methylpropyl 6-[4-[(2,2-diphenylacetyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 5037147
ethyl (6R)-6-(4-acetamidophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 809972
2-methoxyethyl 4-methyl-6-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661049
2-methylpropyl 6-[4-(cyclopentanecarbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3330443
ethyl 3-ethyl-6-[3-[(3-methoxybenzoyl)amino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3607379
(6R)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 1480723
3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 3758611
ethyl 3-ethyl-4-methyl-2-oxo-6-[4-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42753087

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-ethyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl 3-ethyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 5209827) is 2-methylpropyl 3-ethyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-ethyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 3-ethyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=O)NC(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)C(C(=O)OCC(C)C)=C1C.
What is the InChIKey of 2-methylpropyl 3-ethyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is VCRIJPWYKOKGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-5-28-16(4)21(24(31)35-14-15(2)3)22(27-25(28)32)17-9-11-19(12-10-17)26-23(30)18-7-6-8-20(13-18)29(33)34/h6-13,15,22H,5,14H2,1-4H3,(H,26,30)(H,27,32).
What are the key properties of 2-methylpropyl 3-ethyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
2-methylpropyl 3-ethyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 480.52 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-ethyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 5209827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).