4-(3-but-3-enoxyphenyl)-2-chloropyrimidine

C14H13ClN2O — CID 53363591

IUPAC4-(3-but-3-enoxyphenyl)-2-chloropyrimidine
SMILESC=CCCOc1cccc(-c2ccnc(Cl)n2)c1
InChIInChI=1S/C14H13ClN2O/c1-2-3-9-18-12-6-4-5-11(10-12)13-7-8-16-14(15)17-13/h2,4-8,10H,1,3,9H2
InChIKeyYDBVOEASSGRCAS-UHFFFAOYSA-N
MW260.72 g/mol
LogP3.75
Rot. Bonds5

About 4-(3-but-3-enoxyphenyl)-2-chloropyrimidine

4-(3-but-3-enoxyphenyl)-2-chloropyrimidine (PubChem CID 53363591) has the molecular formula C14H13ClN2O and a molecular weight of 260.72 g/mol. Its IUPAC name is 4-(3-but-3-enoxyphenyl)-2-chloropyrimidine.

Molecular Properties

Compound Name4-(3-but-3-enoxyphenyl)-2-chloropyrimidine
PubChem CID53363591
Molecular FormulaC14H13ClN2O
Molecular Weight260.72 g/mol
Exact Mass260.07
IUPAC Name4-(3-but-3-enoxyphenyl)-2-chloropyrimidine
SMILESC=CCCOc1cccc(-c2ccnc(Cl)n2)c1
InChIInChI=1S/C14H13ClN2O/c1-2-3-9-18-12-6-4-5-11(10-12)13-7-8-16-14(15)17-13/h2,4-8,10H,1,3,9H2
InChIKeyYDBVOEASSGRCAS-UHFFFAOYSA-N
XLogP3.75
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-but-3-enoxyphenyl)-2-chloropyrimidine?
The IUPAC name of 4-(3-but-3-enoxyphenyl)-2-chloropyrimidine (CID 53363591) is 4-(3-but-3-enoxyphenyl)-2-chloropyrimidine.
What is the SMILES notation for 4-(3-but-3-enoxyphenyl)-2-chloropyrimidine?
The canonical SMILES for 4-(3-but-3-enoxyphenyl)-2-chloropyrimidine is C=CCCOc1cccc(-c2ccnc(Cl)n2)c1.
What is the InChIKey of 4-(3-but-3-enoxyphenyl)-2-chloropyrimidine?
The InChIKey is YDBVOEASSGRCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O/c1-2-3-9-18-12-6-4-5-11(10-12)13-7-8-16-14(15)17-13/h2,4-8,10H,1,3,9H2.
What are the key properties of 4-(3-but-3-enoxyphenyl)-2-chloropyrimidine?
4-(3-but-3-enoxyphenyl)-2-chloropyrimidine has a molecular weight of 260.72 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-but-3-enoxyphenyl)-2-chloropyrimidine is sourced from PubChem (CID 53363591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).