6-methyl-1-(2-methylsulfonylphenyl)-4-(3-nitrophenyl)pyrimidin-2-one

C18H15N3O5S — CID 56600161

IUPAC6-methyl-1-(2-methylsulfonylphenyl)-4-(3-nitrophenyl)pyrimidin-2-one
SMILESCc1cc(-c2cccc([N+](=O)[O-])c2)nc(=O)n1-c1ccccc1S(C)(=O)=O
InChIInChI=1S/C18H15N3O5S/c1-12-10-15(13-6-5-7-14(11-13)21(23)24)19-18(22)20(12)16-8-3-4-9-17(16)27(2,25)26/h3-11H,1-2H3
InChIKeyCNBBXKTYCHWHJN-UHFFFAOYSA-N
MW385.40 g/mol
LogP2.52
Rot. Bonds4

About 6-methyl-1-(2-methylsulfonylphenyl)-4-(3-nitrophenyl)pyrimidin-2-one

6-methyl-1-(2-methylsulfonylphenyl)-4-(3-nitrophenyl)pyrimidin-2-one (PubChem CID 56600161) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is 6-methyl-1-(2-methylsulfonylphenyl)-4-(3-nitrophenyl)pyrimidin-2-one.

Molecular Properties

Compound Name6-methyl-1-(2-methylsulfonylphenyl)-4-(3-nitrophenyl)pyrimidin-2-one
PubChem CID56600161
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Name6-methyl-1-(2-methylsulfonylphenyl)-4-(3-nitrophenyl)pyrimidin-2-one
SMILESCc1cc(-c2cccc([N+](=O)[O-])c2)nc(=O)n1-c1ccccc1S(C)(=O)=O
InChIInChI=1S/C18H15N3O5S/c1-12-10-15(13-6-5-7-14(11-13)21(23)24)19-18(22)20(12)16-8-3-4-9-17(16)27(2,25)26/h3-11H,1-2H3
InChIKeyCNBBXKTYCHWHJN-UHFFFAOYSA-N
XLogP2.52
TPSA112.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-methylsulfonyl-5-(3-nitrophenyl)-1H-pyrazole
CID 97181581
2-(2,5-dimethylpyrrol-1-yl)-4-(3-nitrophenyl)-1,3-thiazole
CID 86579154
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 9421686
8-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridine-6-carbaldehyde
CID 83966609
1,4-dimethyl-2-(3-nitrophenyl)imidazole
CID 174565698
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
[4-methyl-6-(3-nitrophenyl)pyrimidin-2-yl]hydrazine
CID 82192470
2-tert-butyl-4-chloro-6-(3-nitrophenyl)pyrimidine
CID 80952591
2-tert-butyl-6-(3-nitrophenyl)pyrimidin-4-amine
CID 80951953

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(2-methylsulfonylphenyl)-4-(3-nitrophenyl)pyrimidin-2-one?
The IUPAC name of 6-methyl-1-(2-methylsulfonylphenyl)-4-(3-nitrophenyl)pyrimidin-2-one (CID 56600161) is 6-methyl-1-(2-methylsulfonylphenyl)-4-(3-nitrophenyl)pyrimidin-2-one.
What is the SMILES notation for 6-methyl-1-(2-methylsulfonylphenyl)-4-(3-nitrophenyl)pyrimidin-2-one?
The canonical SMILES for 6-methyl-1-(2-methylsulfonylphenyl)-4-(3-nitrophenyl)pyrimidin-2-one is Cc1cc(-c2cccc([N+](=O)[O-])c2)nc(=O)n1-c1ccccc1S(C)(=O)=O.
What is the InChIKey of 6-methyl-1-(2-methylsulfonylphenyl)-4-(3-nitrophenyl)pyrimidin-2-one?
The InChIKey is CNBBXKTYCHWHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S/c1-12-10-15(13-6-5-7-14(11-13)21(23)24)19-18(22)20(12)16-8-3-4-9-17(16)27(2,25)26/h3-11H,1-2H3.
What are the key properties of 6-methyl-1-(2-methylsulfonylphenyl)-4-(3-nitrophenyl)pyrimidin-2-one?
6-methyl-1-(2-methylsulfonylphenyl)-4-(3-nitrophenyl)pyrimidin-2-one has a molecular weight of 385.40 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(2-methylsulfonylphenyl)-4-(3-nitrophenyl)pyrimidin-2-one is sourced from PubChem (CID 56600161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).