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

C12H11F2N3S2 — CID 23293839

IUPAC2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
SMILESCSc1cc(N)nc(SCc2c(F)cccc2F)n1
InChIInChI=1S/C12H11F2N3S2/c1-18-11-5-10(15)16-12(17-11)19-6-7-8(13)3-2-4-9(7)14/h2-5H,6H2,1H3,(H2,15,16,17)
InChIKeyPPWRKKMJWKSHPJ-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.35
Rot. Bonds4

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

2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine (PubChem CID 23293839) has the molecular formula C12H11F2N3S2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
PubChem CID23293839
Molecular FormulaC12H11F2N3S2
Molecular Weight299.37 g/mol
Exact Mass299.04
IUPAC Name2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
SMILESCSc1cc(N)nc(SCc2c(F)cccc2F)n1
InChIInChI=1S/C12H11F2N3S2/c1-18-11-5-10(15)16-12(17-11)19-6-7-8(13)3-2-4-9(7)14/h2-5H,6H2,1H3,(H2,15,16,17)
InChIKeyPPWRKKMJWKSHPJ-UHFFFAOYSA-N
XLogP3.35
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine (CID 23293839) is 2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine is CSc1cc(N)nc(SCc2c(F)cccc2F)n1.
What is the InChIKey of 2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine?
The InChIKey is PPWRKKMJWKSHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3S2/c1-18-11-5-10(15)16-12(17-11)19-6-7-8(13)3-2-4-9(7)14/h2-5H,6H2,1H3,(H2,15,16,17).
What are the key properties of 2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine?
2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine has a molecular weight of 299.37 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 23293839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).