5-but-3-enyl-2-(4-chlorophenyl)pyrimidine

C14H13ClN2 — CID 19380445

IUPAC5-but-3-enyl-2-(4-chlorophenyl)pyrimidine
SMILESC=CCCc1cnc(-c2ccc(Cl)cc2)nc1
InChIInChI=1S/C14H13ClN2/c1-2-3-4-11-9-16-14(17-10-11)12-5-7-13(15)8-6-12/h2,5-10H,1,3-4H2
InChIKeyXCPNSNLDWMYANA-UHFFFAOYSA-N
MW244.73 g/mol
LogP3.92
Rot. Bonds4

About 5-but-3-enyl-2-(4-chlorophenyl)pyrimidine

5-but-3-enyl-2-(4-chlorophenyl)pyrimidine (PubChem CID 19380445) has the molecular formula C14H13ClN2 and a molecular weight of 244.73 g/mol. Its IUPAC name is 5-but-3-enyl-2-(4-chlorophenyl)pyrimidine.

Molecular Properties

Compound Name5-but-3-enyl-2-(4-chlorophenyl)pyrimidine
PubChem CID19380445
Molecular FormulaC14H13ClN2
Molecular Weight244.73 g/mol
Exact Mass244.08
IUPAC Name5-but-3-enyl-2-(4-chlorophenyl)pyrimidine
SMILESC=CCCc1cnc(-c2ccc(Cl)cc2)nc1
InChIInChI=1S/C14H13ClN2/c1-2-3-4-11-9-16-14(17-10-11)12-5-7-13(15)8-6-12/h2,5-10H,1,3-4H2
InChIKeyXCPNSNLDWMYANA-UHFFFAOYSA-N
XLogP3.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.73
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-(4-chlorophenyl)pyrimidine?
The IUPAC name of 5-but-3-enyl-2-(4-chlorophenyl)pyrimidine (CID 19380445) is 5-but-3-enyl-2-(4-chlorophenyl)pyrimidine.
What is the SMILES notation for 5-but-3-enyl-2-(4-chlorophenyl)pyrimidine?
The canonical SMILES for 5-but-3-enyl-2-(4-chlorophenyl)pyrimidine is C=CCCc1cnc(-c2ccc(Cl)cc2)nc1.
What is the InChIKey of 5-but-3-enyl-2-(4-chlorophenyl)pyrimidine?
The InChIKey is XCPNSNLDWMYANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2/c1-2-3-4-11-9-16-14(17-10-11)12-5-7-13(15)8-6-12/h2,5-10H,1,3-4H2.
What are the key properties of 5-but-3-enyl-2-(4-chlorophenyl)pyrimidine?
5-but-3-enyl-2-(4-chlorophenyl)pyrimidine has a molecular weight of 244.73 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2-(4-chlorophenyl)pyrimidine is sourced from PubChem (CID 19380445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).