5-[(2,6-difluoroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine

C13H14F2N4S — CID 22125139

IUPAC5-[(2,6-difluoroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
SMILESCNc1nc(SC)ncc1CNc1c(F)cccc1F
InChIInChI=1S/C13H14F2N4S/c1-16-12-8(7-18-13(19-12)20-2)6-17-11-9(14)4-3-5-10(11)15/h3-5,7,17H,6H2,1-2H3,(H,16,18,19)
InChIKeyVPCJKFVEUWPRRU-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.13
Rot. Bonds5

About 5-[(2,6-difluoroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine

5-[(2,6-difluoroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine (PubChem CID 22125139) has the molecular formula C13H14F2N4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 5-[(2,6-difluoroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name5-[(2,6-difluoroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
PubChem CID22125139
Molecular FormulaC13H14F2N4S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name5-[(2,6-difluoroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
SMILESCNc1nc(SC)ncc1CNc1c(F)cccc1F
InChIInChI=1S/C13H14F2N4S/c1-16-12-8(7-18-13(19-12)20-2)6-17-11-9(14)4-3-5-10(11)15/h3-5,7,17H,6H2,1-2H3,(H,16,18,19)
InChIKeyVPCJKFVEUWPRRU-UHFFFAOYSA-N
XLogP3.13
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-difluoroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 5-[(2,6-difluoroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine (CID 22125139) is 5-[(2,6-difluoroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 5-[(2,6-difluoroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 5-[(2,6-difluoroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine is CNc1nc(SC)ncc1CNc1c(F)cccc1F.
What is the InChIKey of 5-[(2,6-difluoroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is VPCJKFVEUWPRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4S/c1-16-12-8(7-18-13(19-12)20-2)6-17-11-9(14)4-3-5-10(11)15/h3-5,7,17H,6H2,1-2H3,(H,16,18,19).
What are the key properties of 5-[(2,6-difluoroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine?
5-[(2,6-difluoroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 296.35 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-difluoroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 22125139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).