2-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-6-methylpyrimidin-4-amine

C12H10ClF2N3S — CID 62476426

IUPAC2-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(Nc2ccccc2SC(F)F)nc(Cl)n1
InChIInChI=1S/C12H10ClF2N3S/c1-7-6-10(18-11(13)16-7)17-8-4-2-3-5-9(8)19-12(14)15/h2-6,12H,1H3,(H,16,17,18)
InChIKeyVQMKYCKSXPPBPB-UHFFFAOYSA-N
MW301.75 g/mol
LogP4.50
Rot. Bonds4

About 2-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-6-methylpyrimidin-4-amine

2-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-6-methylpyrimidin-4-amine (PubChem CID 62476426) has the molecular formula C12H10ClF2N3S and a molecular weight of 301.75 g/mol. Its IUPAC name is 2-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-6-methylpyrimidin-4-amine
PubChem CID62476426
Molecular FormulaC12H10ClF2N3S
Molecular Weight301.75 g/mol
Exact Mass301.03
IUPAC Name2-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(Nc2ccccc2SC(F)F)nc(Cl)n1
InChIInChI=1S/C12H10ClF2N3S/c1-7-6-10(18-11(13)16-7)17-8-4-2-3-5-9(8)19-12(14)15/h2-6,12H,1H3,(H,16,17,18)
InChIKeyVQMKYCKSXPPBPB-UHFFFAOYSA-N
XLogP4.50
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-6-methylpyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-6-methylpyrimidin-4-amine (CID 62476426) is 2-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-6-methylpyrimidin-4-amine is Cc1cc(Nc2ccccc2SC(F)F)nc(Cl)n1.
What is the InChIKey of 2-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-6-methylpyrimidin-4-amine?
The InChIKey is VQMKYCKSXPPBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF2N3S/c1-7-6-10(18-11(13)16-7)17-8-4-2-3-5-9(8)19-12(14)15/h2-6,12H,1H3,(H,16,17,18).
What are the key properties of 2-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-6-methylpyrimidin-4-amine?
2-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-6-methylpyrimidin-4-amine has a molecular weight of 301.75 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 62476426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).