5-but-3-enyl-2-(3,4-difluorophenyl)pyrimidine

C14H12F2N2 — CID 19380417

IUPAC5-but-3-enyl-2-(3,4-difluorophenyl)pyrimidine
SMILESC=CCCc1cnc(-c2ccc(F)c(F)c2)nc1
InChIInChI=1S/C14H12F2N2/c1-2-3-4-10-8-17-14(18-9-10)11-5-6-12(15)13(16)7-11/h2,5-9H,1,3-4H2
InChIKeyRHKPUQKTFJLXQF-UHFFFAOYSA-N
MW246.26 g/mol
LogP3.54
Rot. Bonds4

About 5-but-3-enyl-2-(3,4-difluorophenyl)pyrimidine

5-but-3-enyl-2-(3,4-difluorophenyl)pyrimidine (PubChem CID 19380417) has the molecular formula C14H12F2N2 and a molecular weight of 246.26 g/mol. Its IUPAC name is 5-but-3-enyl-2-(3,4-difluorophenyl)pyrimidine.

Molecular Properties

Compound Name5-but-3-enyl-2-(3,4-difluorophenyl)pyrimidine
PubChem CID19380417
Molecular FormulaC14H12F2N2
Molecular Weight246.26 g/mol
Exact Mass246.10
IUPAC Name5-but-3-enyl-2-(3,4-difluorophenyl)pyrimidine
SMILESC=CCCc1cnc(-c2ccc(F)c(F)c2)nc1
InChIInChI=1S/C14H12F2N2/c1-2-3-4-10-8-17-14(18-9-10)11-5-6-12(15)13(16)7-11/h2,5-9H,1,3-4H2
InChIKeyRHKPUQKTFJLXQF-UHFFFAOYSA-N
XLogP3.54
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 53.54
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-(3,4-difluorophenyl)pyrimidine?
The IUPAC name of 5-but-3-enyl-2-(3,4-difluorophenyl)pyrimidine (CID 19380417) is 5-but-3-enyl-2-(3,4-difluorophenyl)pyrimidine.
What is the SMILES notation for 5-but-3-enyl-2-(3,4-difluorophenyl)pyrimidine?
The canonical SMILES for 5-but-3-enyl-2-(3,4-difluorophenyl)pyrimidine is C=CCCc1cnc(-c2ccc(F)c(F)c2)nc1.
What is the InChIKey of 5-but-3-enyl-2-(3,4-difluorophenyl)pyrimidine?
The InChIKey is RHKPUQKTFJLXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2/c1-2-3-4-10-8-17-14(18-9-10)11-5-6-12(15)13(16)7-11/h2,5-9H,1,3-4H2.
What are the key properties of 5-but-3-enyl-2-(3,4-difluorophenyl)pyrimidine?
5-but-3-enyl-2-(3,4-difluorophenyl)pyrimidine has a molecular weight of 246.26 g/mol, XLogP of 3.54, 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-(3,4-difluorophenyl)pyrimidine is sourced from PubChem (CID 19380417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).