4-(4-propan-2-ylphenyl)pyrimidine-2-carbaldehyde

C14H14N2O — CID 83918078

IUPAC4-(4-propan-2-ylphenyl)pyrimidine-2-carbaldehyde
SMILESCC(C)c1ccc(-c2ccnc(C=O)n2)cc1
InChIInChI=1S/C14H14N2O/c1-10(2)11-3-5-12(6-4-11)13-7-8-15-14(9-17)16-13/h3-10H,1-2H3
InChIKeyYAJBXANARLXBJU-UHFFFAOYSA-N
MW226.28 g/mol
LogP3.08
Rot. Bonds3

About 4-(4-propan-2-ylphenyl)pyrimidine-2-carbaldehyde

4-(4-propan-2-ylphenyl)pyrimidine-2-carbaldehyde (PubChem CID 83918078) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-(4-propan-2-ylphenyl)pyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name4-(4-propan-2-ylphenyl)pyrimidine-2-carbaldehyde
PubChem CID83918078
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name4-(4-propan-2-ylphenyl)pyrimidine-2-carbaldehyde
SMILESCC(C)c1ccc(-c2ccnc(C=O)n2)cc1
InChIInChI=1S/C14H14N2O/c1-10(2)11-3-5-12(6-4-11)13-7-8-15-14(9-17)16-13/h3-10H,1-2H3
InChIKeyYAJBXANARLXBJU-UHFFFAOYSA-N
XLogP3.08
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-ylphenyl)pyrimidine-2-carbaldehyde?
The IUPAC name of 4-(4-propan-2-ylphenyl)pyrimidine-2-carbaldehyde (CID 83918078) is 4-(4-propan-2-ylphenyl)pyrimidine-2-carbaldehyde.
What is the SMILES notation for 4-(4-propan-2-ylphenyl)pyrimidine-2-carbaldehyde?
The canonical SMILES for 4-(4-propan-2-ylphenyl)pyrimidine-2-carbaldehyde is CC(C)c1ccc(-c2ccnc(C=O)n2)cc1.
What is the InChIKey of 4-(4-propan-2-ylphenyl)pyrimidine-2-carbaldehyde?
The InChIKey is YAJBXANARLXBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-10(2)11-3-5-12(6-4-11)13-7-8-15-14(9-17)16-13/h3-10H,1-2H3.
What are the key properties of 4-(4-propan-2-ylphenyl)pyrimidine-2-carbaldehyde?
4-(4-propan-2-ylphenyl)pyrimidine-2-carbaldehyde has a molecular weight of 226.28 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylphenyl)pyrimidine-2-carbaldehyde is sourced from PubChem (CID 83918078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).