2-chloro-4-methyl-6-(2-nitrophenyl)sulfanylpyrimidine

C11H8ClN3O2S — CID 62480994

IUPAC2-chloro-4-methyl-6-(2-nitrophenyl)sulfanylpyrimidine
SMILESCc1cc(Sc2ccccc2[N+](=O)[O-])nc(Cl)n1
InChIInChI=1S/C11H8ClN3O2S/c1-7-6-10(14-11(12)13-7)18-9-5-3-2-4-8(9)15(16)17/h2-6H,1H3
InChIKeyFORNBOROYDUMOD-UHFFFAOYSA-N
MW281.72 g/mol
LogP3.50
Rot. Bonds3

About 2-chloro-4-methyl-6-(2-nitrophenyl)sulfanylpyrimidine

2-chloro-4-methyl-6-(2-nitrophenyl)sulfanylpyrimidine (PubChem CID 62480994) has the molecular formula C11H8ClN3O2S and a molecular weight of 281.72 g/mol. Its IUPAC name is 2-chloro-4-methyl-6-(2-nitrophenyl)sulfanylpyrimidine.

Molecular Properties

Compound Name2-chloro-4-methyl-6-(2-nitrophenyl)sulfanylpyrimidine
PubChem CID62480994
Molecular FormulaC11H8ClN3O2S
Molecular Weight281.72 g/mol
Exact Mass281.00
IUPAC Name2-chloro-4-methyl-6-(2-nitrophenyl)sulfanylpyrimidine
SMILESCc1cc(Sc2ccccc2[N+](=O)[O-])nc(Cl)n1
InChIInChI=1S/C11H8ClN3O2S/c1-7-6-10(14-11(12)13-7)18-9-5-3-2-4-8(9)15(16)17/h2-6H,1H3
InChIKeyFORNBOROYDUMOD-UHFFFAOYSA-N
XLogP3.50
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-N,N-dimethyl-6-(2-nitrophenyl)sulfanyl-1,3,5-triazin-2-amine
CID 62865447
1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene
CID 59410267
[2-ethyl-6-(2-nitrophenyl)sulfanylpyrimidin-4-yl]hydrazine
CID 80939777
4-N-ethyl-6-(2-nitrophenyl)sulfanylpyrimidine-2,4-diamine
CID 80884456
4-fluoro-6-(2-nitrophenyl)sulfanylpyrimidine
CID 115417324
[6-(2-nitrophenyl)sulfanylpyrazin-2-yl]hydrazine
CID 80921214
[6-(2-nitrophenyl)sulfanyl-2-propylpyrimidin-4-yl]hydrazine
CID 80943848
N,6-dimethyl-2-[(2-nitrophenyl)sulfanylmethyl]pyrimidin-4-amine
CID 80654239
3-chloro-4-(2-nitrophenyl)sulfanyl-1,2,5-thiadiazole
CID 43808370
2-chloro-4-(2-chloro-6-nitrophenoxy)-6-methylpyrimidine
CID 107716661
6-(2-nitrophenyl)sulfanylpyridine-2-carbonitrile
CID 64595786
(1R)-1-[2-(2-nitrophenyl)sulfanylphenyl]ethanol
CID 55240820

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-6-(2-nitrophenyl)sulfanylpyrimidine?
The IUPAC name of 2-chloro-4-methyl-6-(2-nitrophenyl)sulfanylpyrimidine (CID 62480994) is 2-chloro-4-methyl-6-(2-nitrophenyl)sulfanylpyrimidine.
What is the SMILES notation for 2-chloro-4-methyl-6-(2-nitrophenyl)sulfanylpyrimidine?
The canonical SMILES for 2-chloro-4-methyl-6-(2-nitrophenyl)sulfanylpyrimidine is Cc1cc(Sc2ccccc2[N+](=O)[O-])nc(Cl)n1.
What is the InChIKey of 2-chloro-4-methyl-6-(2-nitrophenyl)sulfanylpyrimidine?
The InChIKey is FORNBOROYDUMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O2S/c1-7-6-10(14-11(12)13-7)18-9-5-3-2-4-8(9)15(16)17/h2-6H,1H3.
What are the key properties of 2-chloro-4-methyl-6-(2-nitrophenyl)sulfanylpyrimidine?
2-chloro-4-methyl-6-(2-nitrophenyl)sulfanylpyrimidine has a molecular weight of 281.72 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-6-(2-nitrophenyl)sulfanylpyrimidine is sourced from PubChem (CID 62480994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).