(E)-3-[4-(4-fluorophenyl)-2,6-dimethylpyrimidin-5-yl]prop-2-enal

C15H13FN2O — CID 14513888

IUPAC(E)-3-[4-(4-fluorophenyl)-2,6-dimethylpyrimidin-5-yl]prop-2-enal
SMILESCc1nc(C)c(/C=C/C=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H13FN2O/c1-10-14(4-3-9-19)15(18-11(2)17-10)12-5-7-13(16)8-6-12/h3-9H,1-2H3/b4-3+
InChIKeyQSNBZBQSVAXHAM-ONEGZZNKSA-N
MW256.28 g/mol
LogP3.11
Rot. Bonds3

About (E)-3-[4-(4-fluorophenyl)-2,6-dimethylpyrimidin-5-yl]prop-2-enal

(E)-3-[4-(4-fluorophenyl)-2,6-dimethylpyrimidin-5-yl]prop-2-enal (PubChem CID 14513888) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is (E)-3-[4-(4-fluorophenyl)-2,6-dimethylpyrimidin-5-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[4-(4-fluorophenyl)-2,6-dimethylpyrimidin-5-yl]prop-2-enal
PubChem CID14513888
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name(E)-3-[4-(4-fluorophenyl)-2,6-dimethylpyrimidin-5-yl]prop-2-enal
SMILESCc1nc(C)c(/C=C/C=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H13FN2O/c1-10-14(4-3-9-19)15(18-11(2)17-10)12-5-7-13(16)8-6-12/h3-9H,1-2H3/b4-3+
InChIKeyQSNBZBQSVAXHAM-ONEGZZNKSA-N
XLogP3.11
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-fluorophenyl)-2,6-dimethylpyrimidin-5-yl]prop-2-enal?
The IUPAC name of (E)-3-[4-(4-fluorophenyl)-2,6-dimethylpyrimidin-5-yl]prop-2-enal (CID 14513888) is (E)-3-[4-(4-fluorophenyl)-2,6-dimethylpyrimidin-5-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[4-(4-fluorophenyl)-2,6-dimethylpyrimidin-5-yl]prop-2-enal?
The canonical SMILES for (E)-3-[4-(4-fluorophenyl)-2,6-dimethylpyrimidin-5-yl]prop-2-enal is Cc1nc(C)c(/C=C/C=O)c(-c2ccc(F)cc2)n1.
What is the InChIKey of (E)-3-[4-(4-fluorophenyl)-2,6-dimethylpyrimidin-5-yl]prop-2-enal?
The InChIKey is QSNBZBQSVAXHAM-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H13FN2O/c1-10-14(4-3-9-19)15(18-11(2)17-10)12-5-7-13(16)8-6-12/h3-9H,1-2H3/b4-3+.
What are the key properties of (E)-3-[4-(4-fluorophenyl)-2,6-dimethylpyrimidin-5-yl]prop-2-enal?
(E)-3-[4-(4-fluorophenyl)-2,6-dimethylpyrimidin-5-yl]prop-2-enal has a molecular weight of 256.28 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-fluorophenyl)-2,6-dimethylpyrimidin-5-yl]prop-2-enal is sourced from PubChem (CID 14513888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).