4-chloro-6-(1-ethoxyethenyl)-5-fluoro-2-phenylpyrimidine

C14H12ClFN2O — CID 138971010

IUPAC4-chloro-6-(1-ethoxyethenyl)-5-fluoro-2-phenylpyrimidine
SMILESC=C(OCC)c1nc(-c2ccccc2)nc(Cl)c1F
InChIInChI=1S/C14H12ClFN2O/c1-3-19-9(2)12-11(16)13(15)18-14(17-12)10-7-5-4-6-8-10/h4-8H,2-3H2,1H3
InChIKeyABVDYBVAMMBMBZ-UHFFFAOYSA-N
MW278.71 g/mol
LogP3.94
Rot. Bonds4

About 4-chloro-6-(1-ethoxyethenyl)-5-fluoro-2-phenylpyrimidine

4-chloro-6-(1-ethoxyethenyl)-5-fluoro-2-phenylpyrimidine (PubChem CID 138971010) has the molecular formula C14H12ClFN2O and a molecular weight of 278.71 g/mol. Its IUPAC name is 4-chloro-6-(1-ethoxyethenyl)-5-fluoro-2-phenylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-(1-ethoxyethenyl)-5-fluoro-2-phenylpyrimidine
PubChem CID138971010
Molecular FormulaC14H12ClFN2O
Molecular Weight278.71 g/mol
Exact Mass278.06
IUPAC Name4-chloro-6-(1-ethoxyethenyl)-5-fluoro-2-phenylpyrimidine
SMILESC=C(OCC)c1nc(-c2ccccc2)nc(Cl)c1F
InChIInChI=1S/C14H12ClFN2O/c1-3-19-9(2)12-11(16)13(15)18-14(17-12)10-7-5-4-6-8-10/h4-8H,2-3H2,1H3
InChIKeyABVDYBVAMMBMBZ-UHFFFAOYSA-N
XLogP3.94
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(1-ethoxyethenyl)-5-fluoro-2-phenylpyrimidine?
The IUPAC name of 4-chloro-6-(1-ethoxyethenyl)-5-fluoro-2-phenylpyrimidine (CID 138971010) is 4-chloro-6-(1-ethoxyethenyl)-5-fluoro-2-phenylpyrimidine.
What is the SMILES notation for 4-chloro-6-(1-ethoxyethenyl)-5-fluoro-2-phenylpyrimidine?
The canonical SMILES for 4-chloro-6-(1-ethoxyethenyl)-5-fluoro-2-phenylpyrimidine is C=C(OCC)c1nc(-c2ccccc2)nc(Cl)c1F.
What is the InChIKey of 4-chloro-6-(1-ethoxyethenyl)-5-fluoro-2-phenylpyrimidine?
The InChIKey is ABVDYBVAMMBMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O/c1-3-19-9(2)12-11(16)13(15)18-14(17-12)10-7-5-4-6-8-10/h4-8H,2-3H2,1H3.
What are the key properties of 4-chloro-6-(1-ethoxyethenyl)-5-fluoro-2-phenylpyrimidine?
4-chloro-6-(1-ethoxyethenyl)-5-fluoro-2-phenylpyrimidine has a molecular weight of 278.71 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(1-ethoxyethenyl)-5-fluoro-2-phenylpyrimidine is sourced from PubChem (CID 138971010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).