3-methyl-6-(2-pyrimidin-2-ylacetyl)-1,3-benzoxazol-2-one

C14H11N3O3 — CID 116833080

IUPAC3-methyl-6-(2-pyrimidin-2-ylacetyl)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)Cc3ncccn3)ccc21
InChIInChI=1S/C14H11N3O3/c1-17-10-4-3-9(7-12(10)20-14(17)19)11(18)8-13-15-5-2-6-16-13/h2-7H,8H2,1H3
InChIKeySKJHJWMIBGWMPZ-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.35
Rot. Bonds3

About 3-methyl-6-(2-pyrimidin-2-ylacetyl)-1,3-benzoxazol-2-one

3-methyl-6-(2-pyrimidin-2-ylacetyl)-1,3-benzoxazol-2-one (PubChem CID 116833080) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-methyl-6-(2-pyrimidin-2-ylacetyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-(2-pyrimidin-2-ylacetyl)-1,3-benzoxazol-2-one
PubChem CID116833080
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name3-methyl-6-(2-pyrimidin-2-ylacetyl)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)Cc3ncccn3)ccc21
InChIInChI=1S/C14H11N3O3/c1-17-10-4-3-9(7-12(10)20-14(17)19)11(18)8-13-15-5-2-6-16-13/h2-7H,8H2,1H3
InChIKeySKJHJWMIBGWMPZ-UHFFFAOYSA-N
XLogP1.35
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-methyl-6-(2-pyrimidin-2-ylacetyl)-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-(3-chlorophenyl)acetyl]-3-methyl-1,3-benzoxazol-2-one
CID 62504770
3-methyl-6-[2-(methylamino)acetyl]-1,3-benzoxazol-2-one
CID 13038876
6-hexanoyl-3-methyl-1,3-benzoxazol-2-one
CID 55053743
6-(4-aminobutanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 82341275
2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
CID 15644560
4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile
CID 116862125
3-methyl-2-oxo-1,3-benzoxazole-6-carbohydrazide
CID 116843326
methyl 3-methyl-2-oxo-1,3-benzoxazole-6-carboxylate
CID 15122885
6-(2,2-dimethylpropanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275157
ethyl 2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoacetate
CID 55054066
6-(3,4-dimethylbenzoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275171
3-methyl-6-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3-benzoxazol-2-one
CID 103206653

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(2-pyrimidin-2-ylacetyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-(2-pyrimidin-2-ylacetyl)-1,3-benzoxazol-2-one (CID 116833080) is 3-methyl-6-(2-pyrimidin-2-ylacetyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-(2-pyrimidin-2-ylacetyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-(2-pyrimidin-2-ylacetyl)-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(=O)Cc3ncccn3)ccc21.
What is the InChIKey of 3-methyl-6-(2-pyrimidin-2-ylacetyl)-1,3-benzoxazol-2-one?
The InChIKey is SKJHJWMIBGWMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c1-17-10-4-3-9(7-12(10)20-14(17)19)11(18)8-13-15-5-2-6-16-13/h2-7H,8H2,1H3.
What are the key properties of 3-methyl-6-(2-pyrimidin-2-ylacetyl)-1,3-benzoxazol-2-one?
3-methyl-6-(2-pyrimidin-2-ylacetyl)-1,3-benzoxazol-2-one has a molecular weight of 269.26 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(2-pyrimidin-2-ylacetyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 116833080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).