2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,3-benzoxazole

C14H11F2N3OS — CID 56850110

IUPAC2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,3-benzoxazole
SMILESCc1ccnc(SC(F)(F)c2nc3c(C)cccc3o2)n1
InChIInChI=1S/C14H11F2N3OS/c1-8-4-3-5-10-11(8)19-12(20-10)14(15,16)21-13-17-7-6-9(2)18-13/h3-7H,1-2H3
InChIKeyHNTARXTXNGWVFG-UHFFFAOYSA-N
MW307.33 g/mol
LogP4.08
Rot. Bonds3

About 2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,3-benzoxazole

2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,3-benzoxazole (PubChem CID 56850110) has the molecular formula C14H11F2N3OS and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,3-benzoxazole
PubChem CID56850110
Molecular FormulaC14H11F2N3OS
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,3-benzoxazole
SMILESCc1ccnc(SC(F)(F)c2nc3c(C)cccc3o2)n1
InChIInChI=1S/C14H11F2N3OS/c1-8-4-3-5-10-11(8)19-12(20-10)14(15,16)21-13-17-7-6-9(2)18-13/h3-7H,1-2H3
InChIKeyHNTARXTXNGWVFG-UHFFFAOYSA-N
XLogP4.08
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,3-benzoxazole?
The IUPAC name of 2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,3-benzoxazole (CID 56850110) is 2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,3-benzoxazole?
The canonical SMILES for 2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,3-benzoxazole is Cc1ccnc(SC(F)(F)c2nc3c(C)cccc3o2)n1.
What is the InChIKey of 2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,3-benzoxazole?
The InChIKey is HNTARXTXNGWVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3OS/c1-8-4-3-5-10-11(8)19-12(20-10)14(15,16)21-13-17-7-6-9(2)18-13/h3-7H,1-2H3.
What are the key properties of 2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,3-benzoxazole?
2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,3-benzoxazole has a molecular weight of 307.33 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,3-benzoxazole is sourced from PubChem (CID 56850110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).