2-(2,4-dimethoxypyrimidin-5-yl)benzaldehyde

C13H12N2O3 — CID 155530557

IUPAC2-(2,4-dimethoxypyrimidin-5-yl)benzaldehyde
SMILESCOc1ncc(-c2ccccc2C=O)c(OC)n1
InChIInChI=1S/C13H12N2O3/c1-17-12-11(7-14-13(15-12)18-2)10-6-4-3-5-9(10)8-16/h3-8H,1-2H3
InChIKeyLCKXFXUPHXZOLU-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.97
Rot. Bonds4

About 2-(2,4-dimethoxypyrimidin-5-yl)benzaldehyde

2-(2,4-dimethoxypyrimidin-5-yl)benzaldehyde (PubChem CID 155530557) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-(2,4-dimethoxypyrimidin-5-yl)benzaldehyde.

Molecular Properties

Compound Name2-(2,4-dimethoxypyrimidin-5-yl)benzaldehyde
PubChem CID155530557
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name2-(2,4-dimethoxypyrimidin-5-yl)benzaldehyde
SMILESCOc1ncc(-c2ccccc2C=O)c(OC)n1
InChIInChI=1S/C13H12N2O3/c1-17-12-11(7-14-13(15-12)18-2)10-6-4-3-5-9(10)8-16/h3-8H,1-2H3
InChIKeyLCKXFXUPHXZOLU-UHFFFAOYSA-N
XLogP1.97
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(Pyrimidin-2-yloxy)benzaldehyde
CID 2763562
2-(5-Pyrimidinyl)benzaldehyde
CID 3807860
2-Methoxy-5-(pyrimidin-5-yl)benzaldehyde
CID 10727355
4-(2,4-Dimethoxypyrimidin-5-yl)benzamide
CID 56704101
2-(2-Methoxypyrimidin-5-yl)benzaldehyde
CID 105467486
Pyrimidine, 4-methoxy-5-phenyl-
CID 13861005
3-(2,4-Dimethoxy-5-pyrimidinyl)-1-phenyl-2-propyn-1-one
CID 393732
(3Z)-3-[(2,4-dimethoxypyrimidin-5-yl)methylene]isobenzofuran-1-one
CID 5468846
Methyl 4-(5-pyrimidinyl)benzoate
CID 4187248
4-(2,4-dimethoxypyrimidin-5-yl)-N-(3,3-dimethylbutyl)benzamide
CID 21361477
(2,4-Diethoxypyrimidin-5-yl)(4-fluorophenyl)methanone
CID 253446
3-Methyl-3-phenyl-1-(5-phenylpyrimidin-4-yl)oxybutan-2-one
CID 132314102

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxypyrimidin-5-yl)benzaldehyde?
The IUPAC name of 2-(2,4-dimethoxypyrimidin-5-yl)benzaldehyde (CID 155530557) is 2-(2,4-dimethoxypyrimidin-5-yl)benzaldehyde.
What is the SMILES notation for 2-(2,4-dimethoxypyrimidin-5-yl)benzaldehyde?
The canonical SMILES for 2-(2,4-dimethoxypyrimidin-5-yl)benzaldehyde is COc1ncc(-c2ccccc2C=O)c(OC)n1.
What is the InChIKey of 2-(2,4-dimethoxypyrimidin-5-yl)benzaldehyde?
The InChIKey is LCKXFXUPHXZOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-17-12-11(7-14-13(15-12)18-2)10-6-4-3-5-9(10)8-16/h3-8H,1-2H3.
What are the key properties of 2-(2,4-dimethoxypyrimidin-5-yl)benzaldehyde?
2-(2,4-dimethoxypyrimidin-5-yl)benzaldehyde has a molecular weight of 244.25 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxypyrimidin-5-yl)benzaldehyde is sourced from PubChem (CID 155530557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).