3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole

C11H13N3OS — CID 16876399

IUPAC3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole
SMILESCc1cc(SCc2c(C)noc2C)ncn1
InChIInChI=1S/C11H13N3OS/c1-7-4-11(13-6-12-7)16-5-10-8(2)14-15-9(10)3/h4,6H,5H2,1-3H3
InChIKeyROKHJFVYDKKVDA-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.68
Rot. Bonds3

About 3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole

3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole (PubChem CID 16876399) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole
PubChem CID16876399
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole
SMILESCc1cc(SCc2c(C)noc2C)ncn1
InChIInChI=1S/C11H13N3OS/c1-7-4-11(13-6-12-7)16-5-10-8(2)14-15-9(10)3/h4,6H,5H2,1-3H3
InChIKeyROKHJFVYDKKVDA-UHFFFAOYSA-N
XLogP2.68
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole (CID 16876399) is 3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole is Cc1cc(SCc2c(C)noc2C)ncn1.
What is the InChIKey of 3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole?
The InChIKey is ROKHJFVYDKKVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-7-4-11(13-6-12-7)16-5-10-8(2)14-15-9(10)3/h4,6H,5H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole?
3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole has a molecular weight of 235.31 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 16876399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).