2-[difluoro-(4-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole

C15H13F2N3OS — CID 56850115

IUPAC2-[difluoro-(4-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole
SMILESCC(C)c1ccnc(SC(F)(F)c2nc3ccccc3o2)n1
InChIInChI=1S/C15H13F2N3OS/c1-9(2)10-7-8-18-14(20-10)22-15(16,17)13-19-11-5-3-4-6-12(11)21-13/h3-9H,1-2H3
InChIKeyKYKKZXVUIWVKNQ-UHFFFAOYSA-N
MW321.35 g/mol
LogP4.58
Rot. Bonds4

About 2-[difluoro-(4-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole

2-[difluoro-(4-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole (PubChem CID 56850115) has the molecular formula C15H13F2N3OS and a molecular weight of 321.35 g/mol. Its IUPAC name is 2-[difluoro-(4-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[difluoro-(4-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole
PubChem CID56850115
Molecular FormulaC15H13F2N3OS
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name2-[difluoro-(4-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole
SMILESCC(C)c1ccnc(SC(F)(F)c2nc3ccccc3o2)n1
InChIInChI=1S/C15H13F2N3OS/c1-9(2)10-7-8-18-14(20-10)22-15(16,17)13-19-11-5-3-4-6-12(11)21-13/h3-9H,1-2H3
InChIKeyKYKKZXVUIWVKNQ-UHFFFAOYSA-N
XLogP4.58
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(4-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole?
The IUPAC name of 2-[difluoro-(4-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole (CID 56850115) is 2-[difluoro-(4-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[difluoro-(4-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[difluoro-(4-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole is CC(C)c1ccnc(SC(F)(F)c2nc3ccccc3o2)n1.
What is the InChIKey of 2-[difluoro-(4-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole?
The InChIKey is KYKKZXVUIWVKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3OS/c1-9(2)10-7-8-18-14(20-10)22-15(16,17)13-19-11-5-3-4-6-12(11)21-13/h3-9H,1-2H3.
What are the key properties of 2-[difluoro-(4-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole?
2-[difluoro-(4-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole has a molecular weight of 321.35 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(4-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole is sourced from PubChem (CID 56850115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).