2-(1,1-difluoroethyl)-5-(1-methylsulfanylethyl)pyrimidine

C9H12F2N2S — CID 126698776

IUPAC2-(1,1-difluoroethyl)-5-(1-methylsulfanylethyl)pyrimidine
SMILESCSC(C)c1cnc(C(C)(F)F)nc1
InChIInChI=1S/C9H12F2N2S/c1-6(14-3)7-4-12-8(13-5-7)9(2,10)11/h4-6H,1-3H3
InChIKeyCNTNOAVIPQQJBD-UHFFFAOYSA-N
MW218.27 g/mol
LogP3.01
Rot. Bonds3

About 2-(1,1-difluoroethyl)-5-(1-methylsulfanylethyl)pyrimidine

2-(1,1-difluoroethyl)-5-(1-methylsulfanylethyl)pyrimidine (PubChem CID 126698776) has the molecular formula C9H12F2N2S and a molecular weight of 218.27 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-5-(1-methylsulfanylethyl)pyrimidine.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-5-(1-methylsulfanylethyl)pyrimidine
PubChem CID126698776
Molecular FormulaC9H12F2N2S
Molecular Weight218.27 g/mol
Exact Mass218.07
IUPAC Name2-(1,1-difluoroethyl)-5-(1-methylsulfanylethyl)pyrimidine
SMILESCSC(C)c1cnc(C(C)(F)F)nc1
InChIInChI=1S/C9H12F2N2S/c1-6(14-3)7-4-12-8(13-5-7)9(2,10)11/h4-6H,1-3H3
InChIKeyCNTNOAVIPQQJBD-UHFFFAOYSA-N
XLogP3.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-5-(1-methylsulfanylethyl)pyrimidine?
The IUPAC name of 2-(1,1-difluoroethyl)-5-(1-methylsulfanylethyl)pyrimidine (CID 126698776) is 2-(1,1-difluoroethyl)-5-(1-methylsulfanylethyl)pyrimidine.
What is the SMILES notation for 2-(1,1-difluoroethyl)-5-(1-methylsulfanylethyl)pyrimidine?
The canonical SMILES for 2-(1,1-difluoroethyl)-5-(1-methylsulfanylethyl)pyrimidine is CSC(C)c1cnc(C(C)(F)F)nc1.
What is the InChIKey of 2-(1,1-difluoroethyl)-5-(1-methylsulfanylethyl)pyrimidine?
The InChIKey is CNTNOAVIPQQJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2S/c1-6(14-3)7-4-12-8(13-5-7)9(2,10)11/h4-6H,1-3H3.
What are the key properties of 2-(1,1-difluoroethyl)-5-(1-methylsulfanylethyl)pyrimidine?
2-(1,1-difluoroethyl)-5-(1-methylsulfanylethyl)pyrimidine has a molecular weight of 218.27 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-5-(1-methylsulfanylethyl)pyrimidine is sourced from PubChem (CID 126698776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).