4-(4-methyl-3-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C13H10N4O3S — CID 168590069

IUPAC4-(4-methyl-3-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(C)c([N+](=O)[O-])c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H10N4O3S/c1-7-3-4-8(5-10(7)17(19)20)11-9(6-14)12(18)16-13(15-11)21-2/h3-5H,1-2H3,(H,15,16,18)
InChIKeyDEJZWIZFKCJKDG-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.25
Rot. Bonds3

About 4-(4-methyl-3-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(4-methyl-3-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168590069) has the molecular formula C13H10N4O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is 4-(4-methyl-3-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methyl-3-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168590069
Molecular FormulaC13H10N4O3S
Molecular Weight302.32 g/mol
Exact Mass302.05
IUPAC Name4-(4-methyl-3-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(C)c([N+](=O)[O-])c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H10N4O3S/c1-7-3-4-8(5-10(7)17(19)20)11-9(6-14)12(18)16-13(15-11)21-2/h3-5H,1-2H3,(H,15,16,18)
InChIKeyDEJZWIZFKCJKDG-UHFFFAOYSA-N
XLogP2.25
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-methylphenyl)-2-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588948
4-(3,4-dihydroxy-5-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588896
4-(3-chloro-5-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588177
2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587622
4-(4-methyl-3-phenylmethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588192
2-methylsulfanyl-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587492
4-(2-bromo-5-fluoro-4-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588324
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
4-(3,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588034
4-(2,3-difluoro-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588663
2-methylsulfanyl-4-(2-nitro-5-phenoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588949
4-[4-(bromomethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588465

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methyl-3-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168590069) is 4-(4-methyl-3-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methyl-3-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methyl-3-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(C)c([N+](=O)[O-])c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(4-methyl-3-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is DEJZWIZFKCJKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3S/c1-7-3-4-8(5-10(7)17(19)20)11-9(6-14)12(18)16-13(15-11)21-2/h3-5H,1-2H3,(H,15,16,18).
What are the key properties of 4-(4-methyl-3-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(4-methyl-3-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 302.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168590069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).