6-methyl-3-methylsulfonyl-4-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid

C13H13N3O7S — CID 70350063

IUPAC6-methyl-3-methylsulfonyl-4-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
SMILESCC1NC(=O)N(S(C)(=O)=O)C(c2ccccc2[N+](=O)[O-])=C1C(=O)O
InChIInChI=1S/C13H13N3O7S/c1-7-10(12(17)18)11(15(13(19)14-7)24(2,22)23)8-5-3-4-6-9(8)16(20)21/h3-7H,1-2H3,(H,14,19)(H,17,18)
InChIKeyXBISRAOOOHQBFF-UHFFFAOYSA-N
MW355.33 g/mol
LogP0.76
Rot. Bonds4

About 6-methyl-3-methylsulfonyl-4-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid

6-methyl-3-methylsulfonyl-4-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid (PubChem CID 70350063) has the molecular formula C13H13N3O7S and a molecular weight of 355.33 g/mol. Its IUPAC name is 6-methyl-3-methylsulfonyl-4-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-3-methylsulfonyl-4-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
PubChem CID70350063
Molecular FormulaC13H13N3O7S
Molecular Weight355.33 g/mol
Exact Mass355.05
IUPAC Name6-methyl-3-methylsulfonyl-4-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
SMILESCC1NC(=O)N(S(C)(=O)=O)C(c2ccccc2[N+](=O)[O-])=C1C(=O)O
InChIInChI=1S/C13H13N3O7S/c1-7-10(12(17)18)11(15(13(19)14-7)24(2,22)23)8-5-3-4-6-9(8)16(20)21/h3-7H,1-2H3,(H,14,19)(H,17,18)
InChIKeyXBISRAOOOHQBFF-UHFFFAOYSA-N
XLogP0.76
TPSA146.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 50.76
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'}

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Related Compounds

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CID 174782436
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CID 16962259
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(3R)-2-methylsulfonyl-5-(2-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
CID 124741976
6-methyl-2-(2-nitrophenyl)cyclohex-2-en-1-one
CID 11195603
3-methyl-5-(2-nitrophenyl)-1,2,4-triazole-4-carboxylic acid
CID 174594366
[4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamic acid
CID 118024625
(4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 90585114
2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxylic acid
CID 174772523
N-[1-(2-nitrophenyl)piperidin-4-yl]benzenesulfonamide
CID 26031512
N-(2-methylsulfonylphenyl)-2-nitrobenzamide
CID 22245129
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-methylsulfonyl-4-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-3-methylsulfonyl-4-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid (CID 70350063) is 6-methyl-3-methylsulfonyl-4-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-3-methylsulfonyl-4-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-3-methylsulfonyl-4-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid is CC1NC(=O)N(S(C)(=O)=O)C(c2ccccc2[N+](=O)[O-])=C1C(=O)O.
What is the InChIKey of 6-methyl-3-methylsulfonyl-4-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid?
The InChIKey is XBISRAOOOHQBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O7S/c1-7-10(12(17)18)11(15(13(19)14-7)24(2,22)23)8-5-3-4-6-9(8)16(20)21/h3-7H,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 6-methyl-3-methylsulfonyl-4-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid?
6-methyl-3-methylsulfonyl-4-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid has a molecular weight of 355.33 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-methylsulfonyl-4-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 70350063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).