2-ethyl-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-6-methylpyrimidine

C14H17FN2 — CID 134287012

IUPAC2-ethyl-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-6-methylpyrimidine
SMILESC=C(/C=C\C(F)=C/C)c1cc(C)nc(CC)n1
InChIInChI=1S/C14H17FN2/c1-5-12(15)8-7-10(3)13-9-11(4)16-14(6-2)17-13/h5,7-9H,3,6H2,1-2,4H3/b8-7-,12-5+
InChIKeyHDNGZWHMXXETRR-KRMQVSRUSA-N
MW232.30 g/mol
LogP3.79
Rot. Bonds4

About 2-ethyl-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-6-methylpyrimidine

2-ethyl-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-6-methylpyrimidine (PubChem CID 134287012) has the molecular formula C14H17FN2 and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-ethyl-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-6-methylpyrimidine.

Molecular Properties

Compound Name2-ethyl-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-6-methylpyrimidine
PubChem CID134287012
Molecular FormulaC14H17FN2
Molecular Weight232.30 g/mol
Exact Mass232.14
IUPAC Name2-ethyl-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-6-methylpyrimidine
SMILESC=C(/C=C\C(F)=C/C)c1cc(C)nc(CC)n1
InChIInChI=1S/C14H17FN2/c1-5-12(15)8-7-10(3)13-9-11(4)16-14(6-2)17-13/h5,7-9H,3,6H2,1-2,4H3/b8-7-,12-5+
InChIKeyHDNGZWHMXXETRR-KRMQVSRUSA-N
XLogP3.79
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-6-methylpyrimidine?
The IUPAC name of 2-ethyl-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-6-methylpyrimidine (CID 134287012) is 2-ethyl-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-6-methylpyrimidine.
What is the SMILES notation for 2-ethyl-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-6-methylpyrimidine?
The canonical SMILES for 2-ethyl-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-6-methylpyrimidine is C=C(/C=C\C(F)=C/C)c1cc(C)nc(CC)n1.
What is the InChIKey of 2-ethyl-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-6-methylpyrimidine?
The InChIKey is HDNGZWHMXXETRR-KRMQVSRUSA-N. The full InChI is InChI=1S/C14H17FN2/c1-5-12(15)8-7-10(3)13-9-11(4)16-14(6-2)17-13/h5,7-9H,3,6H2,1-2,4H3/b8-7-,12-5+.
What are the key properties of 2-ethyl-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-6-methylpyrimidine?
2-ethyl-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-6-methylpyrimidine has a molecular weight of 232.30 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-6-methylpyrimidine is sourced from PubChem (CID 134287012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).