2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-(2-fluorophenyl)pyrimidine

C15H15Cl2FN2S — CID 79435447

IUPAC2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-(2-fluorophenyl)pyrimidine
SMILESCC(C)(C)SCc1nc(Cl)c(-c2ccccc2F)c(Cl)n1
InChIInChI=1S/C15H15Cl2FN2S/c1-15(2,3)21-8-11-19-13(16)12(14(17)20-11)9-6-4-5-7-10(9)18/h4-7H,8H2,1-3H3
InChIKeyCWSABZMKEPMRHT-UHFFFAOYSA-N
MW345.27 g/mol
LogP5.62
Rot. Bonds3

About 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-(2-fluorophenyl)pyrimidine

2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-(2-fluorophenyl)pyrimidine (PubChem CID 79435447) has the molecular formula C15H15Cl2FN2S and a molecular weight of 345.27 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-(2-fluorophenyl)pyrimidine.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-(2-fluorophenyl)pyrimidine
PubChem CID79435447
Molecular FormulaC15H15Cl2FN2S
Molecular Weight345.27 g/mol
Exact Mass344.03
IUPAC Name2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-(2-fluorophenyl)pyrimidine
SMILESCC(C)(C)SCc1nc(Cl)c(-c2ccccc2F)c(Cl)n1
InChIInChI=1S/C15H15Cl2FN2S/c1-15(2,3)21-8-11-19-13(16)12(14(17)20-11)9-6-4-5-7-10(9)18/h4-7H,8H2,1-3H3
InChIKeyCWSABZMKEPMRHT-UHFFFAOYSA-N
XLogP5.62
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.27
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-(2-fluorophenyl)pyrimidine?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-(2-fluorophenyl)pyrimidine (CID 79435447) is 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-(2-fluorophenyl)pyrimidine.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-(2-fluorophenyl)pyrimidine?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-(2-fluorophenyl)pyrimidine is CC(C)(C)SCc1nc(Cl)c(-c2ccccc2F)c(Cl)n1.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-(2-fluorophenyl)pyrimidine?
The InChIKey is CWSABZMKEPMRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2FN2S/c1-15(2,3)21-8-11-19-13(16)12(14(17)20-11)9-6-4-5-7-10(9)18/h4-7H,8H2,1-3H3.
What are the key properties of 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-(2-fluorophenyl)pyrimidine?
2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-(2-fluorophenyl)pyrimidine has a molecular weight of 345.27 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-(2-fluorophenyl)pyrimidine is sourced from PubChem (CID 79435447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).