4-chloro-2-methylsulfanyl-6-(3-nitrophenoxy)pyrimidine

C11H8ClN3O3S — CID 113221050

IUPAC4-chloro-2-methylsulfanyl-6-(3-nitrophenoxy)pyrimidine
SMILESCSc1nc(Cl)cc(Oc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H8ClN3O3S/c1-19-11-13-9(12)6-10(14-11)18-8-4-2-3-7(5-8)15(16)17/h2-6H,1H3
InChIKeyGXMBPWSVWFDJOW-UHFFFAOYSA-N
MW297.72 g/mol
LogP3.55
Rot. Bonds4

About 4-chloro-2-methylsulfanyl-6-(3-nitrophenoxy)pyrimidine

4-chloro-2-methylsulfanyl-6-(3-nitrophenoxy)pyrimidine (PubChem CID 113221050) has the molecular formula C11H8ClN3O3S and a molecular weight of 297.72 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanyl-6-(3-nitrophenoxy)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-methylsulfanyl-6-(3-nitrophenoxy)pyrimidine
PubChem CID113221050
Molecular FormulaC11H8ClN3O3S
Molecular Weight297.72 g/mol
Exact Mass297.00
IUPAC Name4-chloro-2-methylsulfanyl-6-(3-nitrophenoxy)pyrimidine
SMILESCSc1nc(Cl)cc(Oc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H8ClN3O3S/c1-19-11-13-9(12)6-10(14-11)18-8-4-2-3-7(5-8)15(16)17/h2-6H,1H3
InChIKeyGXMBPWSVWFDJOW-UHFFFAOYSA-N
XLogP3.55
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 53.55
H-Bond Donors ≤ 50
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

4-chloro-6-(2,6-dichloro-4-nitrophenoxy)-2-methylsulfanylpyrimidine
CID 80542312
3-chloro-6-(3-nitrophenoxy)pyridazine
CID 6400989
4-chloro-6-(4-methoxy-2-nitrophenoxy)-2-methylsulfanylpyrimidine
CID 112724522
4-(6-bromonaphthalen-2-yl)oxy-6-chloro-2-methylsulfanylpyrimidine
CID 80542273
4-fluoro-6-(3-nitrophenoxy)pyrimidine
CID 115416148
6-(2-chloro-4-nitrophenoxy)-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 80878734
2-bromo-4-(3-nitrophenoxy)pyrimidine
CID 133055918
4-(3-nitrophenoxy)pyrimidin-2-amine
CID 80870461
2-chloro-5-methyl-4-(3-nitrophenoxy)pyrimidine
CID 79076239
4-methyl-6-(3-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
CID 46154780
2-chloro-6-(4-chloro-3-methylphenoxy)-4-nitropyridine
CID 114070716
5-(chloromethyl)-3-methyl-2-(3-nitrophenoxy)pyridine
CID 80627929

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfanyl-6-(3-nitrophenoxy)pyrimidine?
The IUPAC name of 4-chloro-2-methylsulfanyl-6-(3-nitrophenoxy)pyrimidine (CID 113221050) is 4-chloro-2-methylsulfanyl-6-(3-nitrophenoxy)pyrimidine.
What is the SMILES notation for 4-chloro-2-methylsulfanyl-6-(3-nitrophenoxy)pyrimidine?
The canonical SMILES for 4-chloro-2-methylsulfanyl-6-(3-nitrophenoxy)pyrimidine is CSc1nc(Cl)cc(Oc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-chloro-2-methylsulfanyl-6-(3-nitrophenoxy)pyrimidine?
The InChIKey is GXMBPWSVWFDJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O3S/c1-19-11-13-9(12)6-10(14-11)18-8-4-2-3-7(5-8)15(16)17/h2-6H,1H3.
What are the key properties of 4-chloro-2-methylsulfanyl-6-(3-nitrophenoxy)pyrimidine?
4-chloro-2-methylsulfanyl-6-(3-nitrophenoxy)pyrimidine has a molecular weight of 297.72 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfanyl-6-(3-nitrophenoxy)pyrimidine is sourced from PubChem (CID 113221050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).