2-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole

C14H13N3OS — CID 31903957

IUPAC2-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole
SMILESCc1cc(SCc2nc3ccccc3o2)nc(C)n1
InChIInChI=1S/C14H13N3OS/c1-9-7-14(16-10(2)15-9)19-8-13-17-11-5-3-4-6-12(11)18-13/h3-7H,8H2,1-2H3
InChIKeyMJPIYFVEWKNPPJ-UHFFFAOYSA-N
MW271.35 g/mol
LogP3.53
Rot. Bonds3

About 2-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole

2-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole (PubChem CID 31903957) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is 2-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole
PubChem CID31903957
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name2-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole
SMILESCc1cc(SCc2nc3ccccc3o2)nc(C)n1
InChIInChI=1S/C14H13N3OS/c1-9-7-14(16-10(2)15-9)19-8-13-17-11-5-3-4-6-12(11)18-13/h3-7H,8H2,1-2H3
InChIKeyMJPIYFVEWKNPPJ-UHFFFAOYSA-N
XLogP3.53
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzoxazol-2-ylmethylsulfanyl)aniline
CID 43299327
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine
CID 54160486
2-ethyl-1,3-benzoxazole
CID 23239
6-(1,3-benzoxazol-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 61304753
4-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-bromoaniline
CID 82841096
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-chloroaniline
CID 43251027
(2R)-3-(1,3-benzoxazol-2-ylmethylsulfanyl)-2-methylpropan-1-ol
CID 97031002
2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole
CID 9484079
1-(1,3-benzoxazol-2-ylmethylsulfanyl)propan-2-amine
CID 66217967
2-[(2-methylphenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine
CID 79972347
4-(1,3-benzoxazol-2-ylsulfanyl)-N,6-dimethylpyrimidin-2-amine
CID 80893922
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole
CID 17398759

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole?
The IUPAC name of 2-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole (CID 31903957) is 2-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole is Cc1cc(SCc2nc3ccccc3o2)nc(C)n1.
What is the InChIKey of 2-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole?
The InChIKey is MJPIYFVEWKNPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-9-7-14(16-10(2)15-9)19-8-13-17-11-5-3-4-6-12(11)18-13/h3-7H,8H2,1-2H3.
What are the key properties of 2-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole?
2-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole has a molecular weight of 271.35 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole is sourced from PubChem (CID 31903957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).