5-chloro-N-[1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-6-methylpyrimidin-4-amine

C14H14ClF2N3S — CID 54509093

IUPAC5-chloro-N-[1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-6-methylpyrimidin-4-amine
SMILESCc1ncnc(NC(C)c2ccc(SC(F)F)cc2)c1Cl
InChIInChI=1S/C14H14ClF2N3S/c1-8(20-13-12(15)9(2)18-7-19-13)10-3-5-11(6-4-10)21-14(16)17/h3-8,14H,1-2H3,(H,18,19,20)
InChIKeyYHVHXRUWXKPUKJ-UHFFFAOYSA-N
MW329.80 g/mol
LogP4.93
Rot. Bonds5

About 5-chloro-N-[1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-6-methylpyrimidin-4-amine

5-chloro-N-[1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-6-methylpyrimidin-4-amine (PubChem CID 54509093) has the molecular formula C14H14ClF2N3S and a molecular weight of 329.80 g/mol. Its IUPAC name is 5-chloro-N-[1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-6-methylpyrimidin-4-amine
PubChem CID54509093
Molecular FormulaC14H14ClF2N3S
Molecular Weight329.80 g/mol
Exact Mass329.06
IUPAC Name5-chloro-N-[1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-6-methylpyrimidin-4-amine
SMILESCc1ncnc(NC(C)c2ccc(SC(F)F)cc2)c1Cl
InChIInChI=1S/C14H14ClF2N3S/c1-8(20-13-12(15)9(2)18-7-19-13)10-3-5-11(6-4-10)21-14(16)17/h3-8,14H,1-2H3,(H,18,19,20)
InChIKeyYHVHXRUWXKPUKJ-UHFFFAOYSA-N
XLogP4.93
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.80
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-6-methylpyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-6-methylpyrimidin-4-amine (CID 54509093) is 5-chloro-N-[1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-6-methylpyrimidin-4-amine is Cc1ncnc(NC(C)c2ccc(SC(F)F)cc2)c1Cl.
What is the InChIKey of 5-chloro-N-[1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-6-methylpyrimidin-4-amine?
The InChIKey is YHVHXRUWXKPUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2N3S/c1-8(20-13-12(15)9(2)18-7-19-13)10-3-5-11(6-4-10)21-14(16)17/h3-8,14H,1-2H3,(H,18,19,20).
What are the key properties of 5-chloro-N-[1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-6-methylpyrimidin-4-amine?
5-chloro-N-[1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-6-methylpyrimidin-4-amine has a molecular weight of 329.80 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 54509093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).