3-[4-(4-methylpyrimidin-2-yl)phenyl]prop-2-ynal

C14H10N2O — CID 22631195

IUPAC3-[4-(4-methylpyrimidin-2-yl)phenyl]prop-2-ynal
SMILESCc1ccnc(-c2ccc(C#CC=O)cc2)n1
InChIInChI=1S/C14H10N2O/c1-11-8-9-15-14(16-11)13-6-4-12(5-7-13)3-2-10-17/h4-10H,1H3
InChIKeyHQOCVIFIBDZJPD-UHFFFAOYSA-N
MW222.25 g/mol
LogP2.00
Rot. Bonds1

About 3-[4-(4-methylpyrimidin-2-yl)phenyl]prop-2-ynal

3-[4-(4-methylpyrimidin-2-yl)phenyl]prop-2-ynal (PubChem CID 22631195) has the molecular formula C14H10N2O and a molecular weight of 222.25 g/mol. Its IUPAC name is 3-[4-(4-methylpyrimidin-2-yl)phenyl]prop-2-ynal.

Molecular Properties

Compound Name3-[4-(4-methylpyrimidin-2-yl)phenyl]prop-2-ynal
PubChem CID22631195
Molecular FormulaC14H10N2O
Molecular Weight222.25 g/mol
Exact Mass222.08
IUPAC Name3-[4-(4-methylpyrimidin-2-yl)phenyl]prop-2-ynal
SMILESCc1ccnc(-c2ccc(C#CC=O)cc2)n1
InChIInChI=1S/C14H10N2O/c1-11-8-9-15-14(16-11)13-6-4-12(5-7-13)3-2-10-17/h4-10H,1H3
InChIKeyHQOCVIFIBDZJPD-UHFFFAOYSA-N
XLogP2.00
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylpyrimidin-2-yl)phenyl]prop-2-ynal?
The IUPAC name of 3-[4-(4-methylpyrimidin-2-yl)phenyl]prop-2-ynal (CID 22631195) is 3-[4-(4-methylpyrimidin-2-yl)phenyl]prop-2-ynal.
What is the SMILES notation for 3-[4-(4-methylpyrimidin-2-yl)phenyl]prop-2-ynal?
The canonical SMILES for 3-[4-(4-methylpyrimidin-2-yl)phenyl]prop-2-ynal is Cc1ccnc(-c2ccc(C#CC=O)cc2)n1.
What is the InChIKey of 3-[4-(4-methylpyrimidin-2-yl)phenyl]prop-2-ynal?
The InChIKey is HQOCVIFIBDZJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O/c1-11-8-9-15-14(16-11)13-6-4-12(5-7-13)3-2-10-17/h4-10H,1H3.
What are the key properties of 3-[4-(4-methylpyrimidin-2-yl)phenyl]prop-2-ynal?
3-[4-(4-methylpyrimidin-2-yl)phenyl]prop-2-ynal has a molecular weight of 222.25 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylpyrimidin-2-yl)phenyl]prop-2-ynal is sourced from PubChem (CID 22631195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).