3-(6-chloro-2-methylpyrimidin-4-yl)oxybenzaldehyde

C12H9ClN2O2 — CID 52875059

IUPAC3-(6-chloro-2-methylpyrimidin-4-yl)oxybenzaldehyde
SMILESCc1nc(Cl)cc(Oc2cccc(C=O)c2)n1
InChIInChI=1S/C12H9ClN2O2/c1-8-14-11(13)6-12(15-8)17-10-4-2-3-9(5-10)7-16/h2-7H,1H3
InChIKeyNWDGIROTYGPZMW-UHFFFAOYSA-N
MW248.67 g/mol
LogP3.04
Rot. Bonds3

About 3-(6-chloro-2-methylpyrimidin-4-yl)oxybenzaldehyde

3-(6-chloro-2-methylpyrimidin-4-yl)oxybenzaldehyde (PubChem CID 52875059) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is 3-(6-chloro-2-methylpyrimidin-4-yl)oxybenzaldehyde.

Molecular Properties

Compound Name3-(6-chloro-2-methylpyrimidin-4-yl)oxybenzaldehyde
PubChem CID52875059
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name3-(6-chloro-2-methylpyrimidin-4-yl)oxybenzaldehyde
SMILESCc1nc(Cl)cc(Oc2cccc(C=O)c2)n1
InChIInChI=1S/C12H9ClN2O2/c1-8-14-11(13)6-12(15-8)17-10-4-2-3-9(5-10)7-16/h2-7H,1H3
InChIKeyNWDGIROTYGPZMW-UHFFFAOYSA-N
XLogP3.04
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-methylpyrimidin-4-yl)oxybenzaldehyde?
The IUPAC name of 3-(6-chloro-2-methylpyrimidin-4-yl)oxybenzaldehyde (CID 52875059) is 3-(6-chloro-2-methylpyrimidin-4-yl)oxybenzaldehyde.
What is the SMILES notation for 3-(6-chloro-2-methylpyrimidin-4-yl)oxybenzaldehyde?
The canonical SMILES for 3-(6-chloro-2-methylpyrimidin-4-yl)oxybenzaldehyde is Cc1nc(Cl)cc(Oc2cccc(C=O)c2)n1.
What is the InChIKey of 3-(6-chloro-2-methylpyrimidin-4-yl)oxybenzaldehyde?
The InChIKey is NWDGIROTYGPZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c1-8-14-11(13)6-12(15-8)17-10-4-2-3-9(5-10)7-16/h2-7H,1H3.
What are the key properties of 3-(6-chloro-2-methylpyrimidin-4-yl)oxybenzaldehyde?
3-(6-chloro-2-methylpyrimidin-4-yl)oxybenzaldehyde has a molecular weight of 248.67 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-methylpyrimidin-4-yl)oxybenzaldehyde is sourced from PubChem (CID 52875059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).