4-pyrimidin-2-ylbenzaldehyde

C11H8N2O — CID 12703722

IUPAC4-pyrimidin-2-ylbenzaldehyde
SMILESO=Cc1ccc(-c2ncccn2)cc1
InChIInChI=1S/C11H8N2O/c14-8-9-2-4-10(5-3-9)11-12-6-1-7-13-11/h1-8H
InChIKeyJUYLMPWKVWDXBE-UHFFFAOYSA-N
MW184.20 g/mol
LogP1.96
Rot. Bonds2

About 4-pyrimidin-2-ylbenzaldehyde

4-pyrimidin-2-ylbenzaldehyde (PubChem CID 12703722) has the molecular formula C11H8N2O and a molecular weight of 184.20 g/mol. Its IUPAC name is 4-pyrimidin-2-ylbenzaldehyde.

Molecular Properties

Compound Name4-pyrimidin-2-ylbenzaldehyde
PubChem CID12703722
Molecular FormulaC11H8N2O
Molecular Weight184.20 g/mol
Exact Mass184.06
IUPAC Name4-pyrimidin-2-ylbenzaldehyde
SMILESO=Cc1ccc(-c2ncccn2)cc1
InChIInChI=1S/C11H8N2O/c14-8-9-2-4-10(5-3-9)11-12-6-1-7-13-11/h1-8H
InChIKeyJUYLMPWKVWDXBE-UHFFFAOYSA-N
XLogP1.96
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phenyl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2368501
2-[4-(4-Methylbenzoyl)piperazin-1-yl]pyrimidine
CID 903798
2-Phenylpyrimidine-5-carbaldehyde
CID 820135
3-fluoro-N-(pyrimidin-2-yl)benzamide
CID 821559
1-Phenyl-3-(4-(pyrimidin-2-yl)piperazin-1-yl)propan-1-one
CID 10827788
4-((1-butyl-3-(pyrimidin-2-yl)ureido)methyl)-N-hydroxybenzamide
CID 71732119
4-{[4-(Pyrimidin-2-yl)piperazin-1-yl]carbonyl}benzonitrile
CID 2423076
benzamide, N-2-pyrimidinyl-
CID 638481
4-(Pyrimidin-2-yl)benzoic acid
CID 1514324
2-(5-Pyrimidinyl)benzaldehyde
CID 3807860
2-(p-Tolyl)pyrimidine
CID 12703698
N-(Pyrimidin-5-Yl)benzamide
CID 68971843

Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-2-ylbenzaldehyde?
The IUPAC name of 4-pyrimidin-2-ylbenzaldehyde (CID 12703722) is 4-pyrimidin-2-ylbenzaldehyde.
What is the SMILES notation for 4-pyrimidin-2-ylbenzaldehyde?
The canonical SMILES for 4-pyrimidin-2-ylbenzaldehyde is O=Cc1ccc(-c2ncccn2)cc1.
What is the InChIKey of 4-pyrimidin-2-ylbenzaldehyde?
The InChIKey is JUYLMPWKVWDXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O/c14-8-9-2-4-10(5-3-9)11-12-6-1-7-13-11/h1-8H.
What are the key properties of 4-pyrimidin-2-ylbenzaldehyde?
4-pyrimidin-2-ylbenzaldehyde has a molecular weight of 184.20 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-2-ylbenzaldehyde is sourced from PubChem (CID 12703722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).