2-[difluoro-(4-methyl-1,3-benzoxazol-2-yl)methyl]sulfanylpyrimidin-4-amine

C13H10F2N4OS — CID 56850112

IUPAC2-[difluoro-(4-methyl-1,3-benzoxazol-2-yl)methyl]sulfanylpyrimidin-4-amine
SMILESCc1cccc2oc(C(F)(F)Sc3nccc(N)n3)nc12
InChIInChI=1S/C13H10F2N4OS/c1-7-3-2-4-8-10(7)19-11(20-8)13(14,15)21-12-17-6-5-9(16)18-12/h2-6H,1H3,(H2,16,17,18)
InChIKeyZHBVUZLOLGHVGR-UHFFFAOYSA-N
MW308.31 g/mol
LogP3.35
Rot. Bonds3

About 2-[difluoro-(4-methyl-1,3-benzoxazol-2-yl)methyl]sulfanylpyrimidin-4-amine

2-[difluoro-(4-methyl-1,3-benzoxazol-2-yl)methyl]sulfanylpyrimidin-4-amine (PubChem CID 56850112) has the molecular formula C13H10F2N4OS and a molecular weight of 308.31 g/mol. Its IUPAC name is 2-[difluoro-(4-methyl-1,3-benzoxazol-2-yl)methyl]sulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[difluoro-(4-methyl-1,3-benzoxazol-2-yl)methyl]sulfanylpyrimidin-4-amine
PubChem CID56850112
Molecular FormulaC13H10F2N4OS
Molecular Weight308.31 g/mol
Exact Mass308.05
IUPAC Name2-[difluoro-(4-methyl-1,3-benzoxazol-2-yl)methyl]sulfanylpyrimidin-4-amine
SMILESCc1cccc2oc(C(F)(F)Sc3nccc(N)n3)nc12
InChIInChI=1S/C13H10F2N4OS/c1-7-3-2-4-8-10(7)19-11(20-8)13(14,15)21-12-17-6-5-9(16)18-12/h2-6H,1H3,(H2,16,17,18)
InChIKeyZHBVUZLOLGHVGR-UHFFFAOYSA-N
XLogP3.35
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(4-methyl-1,3-benzoxazol-2-yl)methyl]sulfanylpyrimidin-4-amine?
The IUPAC name of 2-[difluoro-(4-methyl-1,3-benzoxazol-2-yl)methyl]sulfanylpyrimidin-4-amine (CID 56850112) is 2-[difluoro-(4-methyl-1,3-benzoxazol-2-yl)methyl]sulfanylpyrimidin-4-amine.
What is the SMILES notation for 2-[difluoro-(4-methyl-1,3-benzoxazol-2-yl)methyl]sulfanylpyrimidin-4-amine?
The canonical SMILES for 2-[difluoro-(4-methyl-1,3-benzoxazol-2-yl)methyl]sulfanylpyrimidin-4-amine is Cc1cccc2oc(C(F)(F)Sc3nccc(N)n3)nc12.
What is the InChIKey of 2-[difluoro-(4-methyl-1,3-benzoxazol-2-yl)methyl]sulfanylpyrimidin-4-amine?
The InChIKey is ZHBVUZLOLGHVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N4OS/c1-7-3-2-4-8-10(7)19-11(20-8)13(14,15)21-12-17-6-5-9(16)18-12/h2-6H,1H3,(H2,16,17,18).
What are the key properties of 2-[difluoro-(4-methyl-1,3-benzoxazol-2-yl)methyl]sulfanylpyrimidin-4-amine?
2-[difluoro-(4-methyl-1,3-benzoxazol-2-yl)methyl]sulfanylpyrimidin-4-amine has a molecular weight of 308.31 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(4-methyl-1,3-benzoxazol-2-yl)methyl]sulfanylpyrimidin-4-amine is sourced from PubChem (CID 56850112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).