6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pyrimidine-4-carbaldehyde

C13H9N3O3 — CID 116857786

IUPAC6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pyrimidine-4-carbaldehyde
SMILESCn1c(=O)oc2cc(-c3cc(C=O)ncn3)ccc21
InChIInChI=1S/C13H9N3O3/c1-16-11-3-2-8(4-12(11)19-13(16)18)10-5-9(6-17)14-7-15-10/h2-7H,1H3
InChIKeyJTDLLMIYBIHUHC-UHFFFAOYSA-N
MW255.23 g/mol
LogP1.40
Rot. Bonds2

About 6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pyrimidine-4-carbaldehyde

6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pyrimidine-4-carbaldehyde (PubChem CID 116857786) has the molecular formula C13H9N3O3 and a molecular weight of 255.23 g/mol. Its IUPAC name is 6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pyrimidine-4-carbaldehyde
PubChem CID116857786
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC Name6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pyrimidine-4-carbaldehyde
SMILESCn1c(=O)oc2cc(-c3cc(C=O)ncn3)ccc21
InChIInChI=1S/C13H9N3O3/c1-16-11-3-2-8(4-12(11)19-13(16)18)10-5-9(6-17)14-7-15-10/h2-7H,1H3
InChIKeyJTDLLMIYBIHUHC-UHFFFAOYSA-N
XLogP1.40
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbaldehyde
CID 116857787
6-(2,6-dimethylpyrimidin-4-yl)-3-methyl-1,3-benzoxazol-2-one
CID 116896986
6-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde
CID 116857699
6-(2-amino-1,3-thiazol-4-yl)-3-methyl-1,3-benzoxazol-2-one
CID 28913193
6-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methyl-1,3-benzoxazol-2-one
CID 82090470
6-(4-methoxy-3-propan-2-ylphenyl)pyrimidine-4-carbaldehyde
CID 116857718
3-methyl-6-(2-methyl-1H-imidazol-5-yl)-1,3-benzoxazol-2-one
CID 116883887
6-(2-hydrazinyl-1,3-thiazol-4-yl)-3-methyl-1,3-benzoxazol-2-one
CID 116967996
5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)furan-2-carbaldehyde
CID 169332554
6-chloro-3-methyl-1,3-benzoxazol-2-one
CID 843790
5-(3-chloro-1,2,4-triazin-6-yl)-3-methyl-1,3-benzoxazol-2-one
CID 169260365
6-(2-amino-5-methyl-1,3-oxazol-4-yl)-3-methyl-1,3-benzoxazol-2-one
CID 116831863

Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pyrimidine-4-carbaldehyde?
The IUPAC name of 6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pyrimidine-4-carbaldehyde (CID 116857786) is 6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pyrimidine-4-carbaldehyde.
What is the SMILES notation for 6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pyrimidine-4-carbaldehyde?
The canonical SMILES for 6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pyrimidine-4-carbaldehyde is Cn1c(=O)oc2cc(-c3cc(C=O)ncn3)ccc21.
What is the InChIKey of 6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pyrimidine-4-carbaldehyde?
The InChIKey is JTDLLMIYBIHUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3/c1-16-11-3-2-8(4-12(11)19-13(16)18)10-5-9(6-17)14-7-15-10/h2-7H,1H3.
What are the key properties of 6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pyrimidine-4-carbaldehyde?
6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pyrimidine-4-carbaldehyde has a molecular weight of 255.23 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pyrimidine-4-carbaldehyde is sourced from PubChem (CID 116857786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).