5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one

C18H15N3O4 — CID 2881346

IUPAC5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC1=C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C18H15N3O4/c1-11-15(17(22)12-6-3-2-4-7-12)16(20-18(23)19-11)13-8-5-9-14(10-13)21(24)25/h2-10,16H,1H3,(H2,19,20,23)
InChIKeyJDVZEATUSCXVGE-UHFFFAOYSA-N
MW337.33 g/mol
LogP3.11
Rot. Bonds4

About 5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one

5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 2881346) has the molecular formula C18H15N3O4 and a molecular weight of 337.33 g/mol. Its IUPAC name is 5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID2881346
Molecular FormulaC18H15N3O4
Molecular Weight337.33 g/mol
Exact Mass337.11
IUPAC Name5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC1=C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C18H15N3O4/c1-11-15(17(22)12-6-3-2-4-7-12)16(20-18(23)19-11)13-8-5-9-14(10-13)21(24)25/h2-10,16H,1H3,(H2,19,20,23)
InChIKeyJDVZEATUSCXVGE-UHFFFAOYSA-N
XLogP3.11
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(4R)-5-benzoyl-6-methyl-4-(3-methylphenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 7817242
(4R)-5-benzoyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 701290
2-phenoxyethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103292
butyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3091111
(4R)-N-(2,3-dimethylphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1420886
2-ethoxyethyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7065526
[(1R,2R)-2-methylcyclopentyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6981756
(4R)-5-benzoyl-4-(4-chlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 745700
5-benzoyl-6-methyl-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 4565972
(4R)-5-benzoyl-6-methyl-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 7811036
[(1R,3S)-3-methylcyclohexyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6967239
ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7591960

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one (CID 2881346) is 5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one is CC1=C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1.
What is the InChIKey of 5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is JDVZEATUSCXVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-11-15(17(22)12-6-3-2-4-7-12)16(20-18(23)19-11)13-8-5-9-14(10-13)21(24)25/h2-10,16H,1H3,(H2,19,20,23).
What are the key properties of 5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one?
5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 337.33 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 2881346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).