4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-nitropyrimidine

C12H10ClN3O2S — CID 55112784

IUPAC4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-nitropyrimidine
SMILESCc1cccc(CSc2ncnc(Cl)c2[N+](=O)[O-])c1
InChIInChI=1S/C12H10ClN3O2S/c1-8-3-2-4-9(5-8)6-19-12-10(16(17)18)11(13)14-7-15-12/h2-5,7H,6H2,1H3
InChIKeyUVXQNCLRVVLSSM-UHFFFAOYSA-N
MW295.75 g/mol
LogP3.64
Rot. Bonds4

About 4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-nitropyrimidine

4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-nitropyrimidine (PubChem CID 55112784) has the molecular formula C12H10ClN3O2S and a molecular weight of 295.75 g/mol. Its IUPAC name is 4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-nitropyrimidine.

Molecular Properties

Compound Name4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-nitropyrimidine
PubChem CID55112784
Molecular FormulaC12H10ClN3O2S
Molecular Weight295.75 g/mol
Exact Mass295.02
IUPAC Name4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-nitropyrimidine
SMILESCc1cccc(CSc2ncnc(Cl)c2[N+](=O)[O-])c1
InChIInChI=1S/C12H10ClN3O2S/c1-8-3-2-4-9(5-8)6-19-12-10(16(17)18)11(13)14-7-15-12/h2-5,7H,6H2,1H3
InChIKeyUVXQNCLRVVLSSM-UHFFFAOYSA-N
XLogP3.64
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 53.64
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-6-[(3-methylphenyl)methylsulfanyl]-5-propan-2-ylpyrimidine
CID 63730826
1-chloro-3-[(3-methylphenyl)methylsulfanyl]-2-nitrobenzene
CID 104839253
methyl 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanylacetate
CID 62102190
4-chloro-6-(3-methylphenoxy)-5-nitropyrimidine
CID 62102169
2-chloro-5-methyl-4-[(3-methylphenyl)methylsulfanyl]pyrimidine
CID 79072442
2-(6-chloro-5-nitropyrimidin-4-yl)sulfanyl-4,6-dimethylpyrimidine
CID 62305489
6-chloro-N-methyl-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 62101698
N,5-diethyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-amine
CID 80888888
3-methyl-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine
CID 43955309
2-chloro-4-[(3-methylphenyl)methylsulfanyl]pyrimidin-5-amine
CID 114044347
6-chloro-N-(3-ethylphenyl)-5-nitropyrimidin-4-amine
CID 62101847
2-chloro-N-[(3-methylphenyl)methyl]-5-nitropyridine-3-carboxamide
CID 103803534

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-nitropyrimidine?
The IUPAC name of 4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-nitropyrimidine (CID 55112784) is 4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-nitropyrimidine.
What is the SMILES notation for 4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-nitropyrimidine?
The canonical SMILES for 4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-nitropyrimidine is Cc1cccc(CSc2ncnc(Cl)c2[N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-nitropyrimidine?
The InChIKey is UVXQNCLRVVLSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2S/c1-8-3-2-4-9(5-8)6-19-12-10(16(17)18)11(13)14-7-15-12/h2-5,7H,6H2,1H3.
What are the key properties of 4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-nitropyrimidine?
4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-nitropyrimidine has a molecular weight of 295.75 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-nitropyrimidine is sourced from PubChem (CID 55112784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).