2-(butan-2-ylsulfanylmethyl)-4-chloro-5-fluoro-6-methylpyrimidine

C10H14ClFN2S — CID 66000626

IUPAC2-(butan-2-ylsulfanylmethyl)-4-chloro-5-fluoro-6-methylpyrimidine
SMILESCCC(C)SCc1nc(C)c(F)c(Cl)n1
InChIInChI=1S/C10H14ClFN2S/c1-4-6(2)15-5-8-13-7(3)9(12)10(11)14-8/h6H,4-5H2,1-3H3
InChIKeyNJAFBTNZPHJXAB-UHFFFAOYSA-N
MW248.75 g/mol
LogP3.61
Rot. Bonds4

About 2-(butan-2-ylsulfanylmethyl)-4-chloro-5-fluoro-6-methylpyrimidine

2-(butan-2-ylsulfanylmethyl)-4-chloro-5-fluoro-6-methylpyrimidine (PubChem CID 66000626) has the molecular formula C10H14ClFN2S and a molecular weight of 248.75 g/mol. Its IUPAC name is 2-(butan-2-ylsulfanylmethyl)-4-chloro-5-fluoro-6-methylpyrimidine.

Molecular Properties

Compound Name2-(butan-2-ylsulfanylmethyl)-4-chloro-5-fluoro-6-methylpyrimidine
PubChem CID66000626
Molecular FormulaC10H14ClFN2S
Molecular Weight248.75 g/mol
Exact Mass248.06
IUPAC Name2-(butan-2-ylsulfanylmethyl)-4-chloro-5-fluoro-6-methylpyrimidine
SMILESCCC(C)SCc1nc(C)c(F)c(Cl)n1
InChIInChI=1S/C10H14ClFN2S/c1-4-6(2)15-5-8-13-7(3)9(12)10(11)14-8/h6H,4-5H2,1-3H3
InChIKeyNJAFBTNZPHJXAB-UHFFFAOYSA-N
XLogP3.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.75
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Chloro-5,7-dihydro-2-methylthieno(3,4-d)pyrimidine
CID 79796
4-Chloro-5-fluoro-6-methyl-2-(propan-2-yl)pyrimidine
CID 62405850
4-Chloro-2-ethyl-5-fluoro-6-methylpyrimidine
CID 66000029
4-Chloro-2-(chloromethyl)-5-fluoro-6-methylpyrimidine
CID 80230658
4-Chloro-6-methyl-2-[2-(methylsulfanyl)ethyl]pyrimidine
CID 165979919
4-Chloro-5-iodo-2-isopropylthio-6-trifluoromethylpyrimidine
CID 12151420
4-Chloro-2-cyclopropyl-5-fluoro-6-methylpyrimidine
CID 25324167
4-Chloro-2-ethylsulfanyl-5-fluoro-6-(trifluoromethyl)pyrimidine
CID 58252315
4-Chloro-5-fluoro-2,6-dimethylpyrimidine
CID 62405851
4-Chloro-5-fluoro-6-methyl-2-(methylthio)pyrimidine
CID 84039655
4-Chloro-5-ethenylsulfanyl-6-methyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine;ethane
CID 141800521
5-Chloro-4-fluoro-2,6-dimethylpyrimidine
CID 147098429

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylsulfanylmethyl)-4-chloro-5-fluoro-6-methylpyrimidine?
The IUPAC name of 2-(butan-2-ylsulfanylmethyl)-4-chloro-5-fluoro-6-methylpyrimidine (CID 66000626) is 2-(butan-2-ylsulfanylmethyl)-4-chloro-5-fluoro-6-methylpyrimidine.
What is the SMILES notation for 2-(butan-2-ylsulfanylmethyl)-4-chloro-5-fluoro-6-methylpyrimidine?
The canonical SMILES for 2-(butan-2-ylsulfanylmethyl)-4-chloro-5-fluoro-6-methylpyrimidine is CCC(C)SCc1nc(C)c(F)c(Cl)n1.
What is the InChIKey of 2-(butan-2-ylsulfanylmethyl)-4-chloro-5-fluoro-6-methylpyrimidine?
The InChIKey is NJAFBTNZPHJXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClFN2S/c1-4-6(2)15-5-8-13-7(3)9(12)10(11)14-8/h6H,4-5H2,1-3H3.
What are the key properties of 2-(butan-2-ylsulfanylmethyl)-4-chloro-5-fluoro-6-methylpyrimidine?
2-(butan-2-ylsulfanylmethyl)-4-chloro-5-fluoro-6-methylpyrimidine has a molecular weight of 248.75 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylsulfanylmethyl)-4-chloro-5-fluoro-6-methylpyrimidine is sourced from PubChem (CID 66000626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).