2-[(3,4-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine

C12H11F2N3S — CID 54028339

IUPAC2-[(3,4-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(SCc2ccc(F)c(F)c2)n1
InChIInChI=1S/C12H11F2N3S/c1-7-4-11(15)17-12(16-7)18-6-8-2-3-9(13)10(14)5-8/h2-5H,6H2,1H3,(H2,15,16,17)
InChIKeyLDUJQPWFWIAHFH-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.94
Rot. Bonds3

About 2-[(3,4-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine

2-[(3,4-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine (PubChem CID 54028339) has the molecular formula C12H11F2N3S and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
PubChem CID54028339
Molecular FormulaC12H11F2N3S
Molecular Weight267.30 g/mol
Exact Mass267.06
IUPAC Name2-[(3,4-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(SCc2ccc(F)c(F)c2)n1
InChIInChI=1S/C12H11F2N3S/c1-7-4-11(15)17-12(16-7)18-6-8-2-3-9(13)10(14)5-8/h2-5H,6H2,1H3,(H2,15,16,17)
InChIKeyLDUJQPWFWIAHFH-UHFFFAOYSA-N
XLogP2.94
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine?
The IUPAC name of 2-[(3,4-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine (CID 54028339) is 2-[(3,4-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-[(3,4-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine is Cc1cc(N)nc(SCc2ccc(F)c(F)c2)n1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine?
The InChIKey is LDUJQPWFWIAHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3S/c1-7-4-11(15)17-12(16-7)18-6-8-2-3-9(13)10(14)5-8/h2-5H,6H2,1H3,(H2,15,16,17).
What are the key properties of 2-[(3,4-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine?
2-[(3,4-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine has a molecular weight of 267.30 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 54028339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).