6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbaldehyde

C12H7N3O3 — CID 116857787

IUPAC6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbaldehyde
SMILESO=Cc1cc(-c2ccc3oc(=O)[nH]c3c2)ncn1
InChIInChI=1S/C12H7N3O3/c16-5-8-4-9(14-6-13-8)7-1-2-11-10(3-7)15-12(17)18-11/h1-6H,(H,15,17)
InChIKeyWHJPGIKKTCWXMQ-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.39
Rot. Bonds2

About 6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbaldehyde

6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbaldehyde (PubChem CID 116857787) has the molecular formula C12H7N3O3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbaldehyde
PubChem CID116857787
Molecular FormulaC12H7N3O3
Molecular Weight241.21 g/mol
Exact Mass241.05
IUPAC Name6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbaldehyde
SMILESO=Cc1cc(-c2ccc3oc(=O)[nH]c3c2)ncn1
InChIInChI=1S/C12H7N3O3/c16-5-8-4-9(14-6-13-8)7-1-2-11-10(3-7)15-12(17)18-11/h1-6H,(H,15,17)
InChIKeyWHJPGIKKTCWXMQ-UHFFFAOYSA-N
XLogP1.39
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pyrimidine-4-carbaldehyde
CID 116857786
3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1H-pyrazole-5-carbaldehyde
CID 84761476
5-pyridin-4-yl-3H-1,3-benzoxazol-2-one
CID 12851329
5-(2-bromo-1,3-thiazol-4-yl)-3H-1,3-benzoxazol-2-one
CID 116968071
5-[2-(sulfanylmethyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
CID 116900382
5-methyl-4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazole-2-carbaldehyde
CID 116867302
5-[2-(bromomethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 116970352
2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidin-2-yl]acetonitrile
CID 116901030
5-[2-(2-oxopropyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
CID 116901601
2-methyl-6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbonitrile
CID 116857937
5-[2-(chloromethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one
CID 116878109
5-[2-(1-hydroxyethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 116867590

Frequently Asked Questions

What is the IUPAC name of 6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbaldehyde?
The IUPAC name of 6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbaldehyde (CID 116857787) is 6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbaldehyde.
What is the SMILES notation for 6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbaldehyde?
The canonical SMILES for 6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbaldehyde is O=Cc1cc(-c2ccc3oc(=O)[nH]c3c2)ncn1.
What is the InChIKey of 6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbaldehyde?
The InChIKey is WHJPGIKKTCWXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O3/c16-5-8-4-9(14-6-13-8)7-1-2-11-10(3-7)15-12(17)18-11/h1-6H,(H,15,17).
What are the key properties of 6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbaldehyde?
6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbaldehyde has a molecular weight of 241.21 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbaldehyde is sourced from PubChem (CID 116857787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).