4-chloro-5-ethyl-6-methylsulfanyl-2-phenylpyrimidine

C13H13ClN2S — CID 176849205

IUPAC4-chloro-5-ethyl-6-methylsulfanyl-2-phenylpyrimidine
SMILESCCc1c(Cl)nc(-c2ccccc2)nc1SC
InChIInChI=1S/C13H13ClN2S/c1-3-10-11(14)15-12(16-13(10)17-2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyMCBVGDSVFIWXGA-UHFFFAOYSA-N
MW264.78 g/mol
LogP4.08
Rot. Bonds3

About 4-chloro-5-ethyl-6-methylsulfanyl-2-phenylpyrimidine

4-chloro-5-ethyl-6-methylsulfanyl-2-phenylpyrimidine (PubChem CID 176849205) has the molecular formula C13H13ClN2S and a molecular weight of 264.78 g/mol. Its IUPAC name is 4-chloro-5-ethyl-6-methylsulfanyl-2-phenylpyrimidine.

Molecular Properties

Compound Name4-chloro-5-ethyl-6-methylsulfanyl-2-phenylpyrimidine
PubChem CID176849205
Molecular FormulaC13H13ClN2S
Molecular Weight264.78 g/mol
Exact Mass264.05
IUPAC Name4-chloro-5-ethyl-6-methylsulfanyl-2-phenylpyrimidine
SMILESCCc1c(Cl)nc(-c2ccccc2)nc1SC
InChIInChI=1S/C13H13ClN2S/c1-3-10-11(14)15-12(16-13(10)17-2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyMCBVGDSVFIWXGA-UHFFFAOYSA-N
XLogP4.08
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.78
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,6-dichloro-2-phenyl-5-propylpyrimidine
CID 46705663
4,6-dichloro-5-ethyl-2-(4-ethylphenyl)pyrimidine
CID 63611306
4,6-dichloro-5-ethyl-2-(3-methylphenyl)pyrimidine
CID 63612987
4-chloro-6-hexyl-5-pentyl-2-phenylpyrimidine
CID 10712514
6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine
CID 133388376
6-methylsulfanyl-5-nitroso-2-phenylpyrimidin-4-amine
CID 134891752
N-(4,6-dichloro-2-phenylpyrimidin-5-yl)acetamide
CID 86260174
4,6-dichloro-5-ethyl-2-pyridin-2-ylpyrimidine
CID 63613489
4,6-dichloro-5-ethyl-2-(6-methyl-3-pyridinyl)pyrimidine
CID 104822835
4-chloro-2-phenyl-5,6-dihydrofuro[2,3-d]pyrimidine
CID 10561592
4,6-dichloro-2-(3-chloro-5-fluorophenyl)-5-ethylpyrimidine
CID 114453923
6-methylsulfanyl-3,5-diphenyl-1,2,4-triazine
CID 14740710

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-ethyl-6-methylsulfanyl-2-phenylpyrimidine?
The IUPAC name of 4-chloro-5-ethyl-6-methylsulfanyl-2-phenylpyrimidine (CID 176849205) is 4-chloro-5-ethyl-6-methylsulfanyl-2-phenylpyrimidine.
What is the SMILES notation for 4-chloro-5-ethyl-6-methylsulfanyl-2-phenylpyrimidine?
The canonical SMILES for 4-chloro-5-ethyl-6-methylsulfanyl-2-phenylpyrimidine is CCc1c(Cl)nc(-c2ccccc2)nc1SC.
What is the InChIKey of 4-chloro-5-ethyl-6-methylsulfanyl-2-phenylpyrimidine?
The InChIKey is MCBVGDSVFIWXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2S/c1-3-10-11(14)15-12(16-13(10)17-2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3.
What are the key properties of 4-chloro-5-ethyl-6-methylsulfanyl-2-phenylpyrimidine?
4-chloro-5-ethyl-6-methylsulfanyl-2-phenylpyrimidine has a molecular weight of 264.78 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-ethyl-6-methylsulfanyl-2-phenylpyrimidine is sourced from PubChem (CID 176849205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).