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

C14H13FN2 — CID 19899870

IUPAC5-but-3-enyl-2-(4-fluorophenyl)pyrimidine
SMILESC=CCCc1cnc(-c2ccc(F)cc2)nc1
InChIInChI=1S/C14H13FN2/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
InChIKeyMUEIDUBLSNFKQP-UHFFFAOYSA-N
MW228.27 g/mol
LogP3.40
Rot. Bonds4

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

5-but-3-enyl-2-(4-fluorophenyl)pyrimidine (PubChem CID 19899870) has the molecular formula C14H13FN2 and a molecular weight of 228.27 g/mol. Its IUPAC name is 5-but-3-enyl-2-(4-fluorophenyl)pyrimidine.

Molecular Properties

Compound Name5-but-3-enyl-2-(4-fluorophenyl)pyrimidine
PubChem CID19899870
Molecular FormulaC14H13FN2
Molecular Weight228.27 g/mol
Exact Mass228.11
IUPAC Name5-but-3-enyl-2-(4-fluorophenyl)pyrimidine
SMILESC=CCCc1cnc(-c2ccc(F)cc2)nc1
InChIInChI=1S/C14H13FN2/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
InChIKeyMUEIDUBLSNFKQP-UHFFFAOYSA-N
XLogP3.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 53.40
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-fluorophenyl)pyrimidine?
The IUPAC name of 5-but-3-enyl-2-(4-fluorophenyl)pyrimidine (CID 19899870) is 5-but-3-enyl-2-(4-fluorophenyl)pyrimidine.
What is the SMILES notation for 5-but-3-enyl-2-(4-fluorophenyl)pyrimidine?
The canonical SMILES for 5-but-3-enyl-2-(4-fluorophenyl)pyrimidine is C=CCCc1cnc(-c2ccc(F)cc2)nc1.
What is the InChIKey of 5-but-3-enyl-2-(4-fluorophenyl)pyrimidine?
The InChIKey is MUEIDUBLSNFKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2/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-fluorophenyl)pyrimidine?
5-but-3-enyl-2-(4-fluorophenyl)pyrimidine has a molecular weight of 228.27 g/mol, XLogP of 3.40, 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-fluorophenyl)pyrimidine is sourced from PubChem (CID 19899870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).