4-[(E)-2-butoxyethenyl]-2-chloro-5-fluoropyrimidine

C10H12ClFN2O — CID 59291059

IUPAC4-[(E)-2-butoxyethenyl]-2-chloro-5-fluoropyrimidine
SMILESCCCCO/C=C/c1nc(Cl)ncc1F
InChIInChI=1S/C10H12ClFN2O/c1-2-3-5-15-6-4-9-8(12)7-13-10(11)14-9/h4,6-7H,2-3,5H2,1H3/b6-4+
InChIKeyQRJHAXOKINEHEZ-GQCTYLIASA-N
MW230.67 g/mol
LogP3.06
Rot. Bonds5

About 4-[(E)-2-butoxyethenyl]-2-chloro-5-fluoropyrimidine

4-[(E)-2-butoxyethenyl]-2-chloro-5-fluoropyrimidine (PubChem CID 59291059) has the molecular formula C10H12ClFN2O and a molecular weight of 230.67 g/mol. Its IUPAC name is 4-[(E)-2-butoxyethenyl]-2-chloro-5-fluoropyrimidine.

Molecular Properties

Compound Name4-[(E)-2-butoxyethenyl]-2-chloro-5-fluoropyrimidine
PubChem CID59291059
Molecular FormulaC10H12ClFN2O
Molecular Weight230.67 g/mol
Exact Mass230.06
IUPAC Name4-[(E)-2-butoxyethenyl]-2-chloro-5-fluoropyrimidine
SMILESCCCCO/C=C/c1nc(Cl)ncc1F
InChIInChI=1S/C10H12ClFN2O/c1-2-3-5-15-6-4-9-8(12)7-13-10(11)14-9/h4,6-7H,2-3,5H2,1H3/b6-4+
InChIKeyQRJHAXOKINEHEZ-GQCTYLIASA-N
XLogP3.06
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.67
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-butoxyethenyl]-2-chloro-5-fluoropyrimidine?
The IUPAC name of 4-[(E)-2-butoxyethenyl]-2-chloro-5-fluoropyrimidine (CID 59291059) is 4-[(E)-2-butoxyethenyl]-2-chloro-5-fluoropyrimidine.
What is the SMILES notation for 4-[(E)-2-butoxyethenyl]-2-chloro-5-fluoropyrimidine?
The canonical SMILES for 4-[(E)-2-butoxyethenyl]-2-chloro-5-fluoropyrimidine is CCCCO/C=C/c1nc(Cl)ncc1F.
What is the InChIKey of 4-[(E)-2-butoxyethenyl]-2-chloro-5-fluoropyrimidine?
The InChIKey is QRJHAXOKINEHEZ-GQCTYLIASA-N. The full InChI is InChI=1S/C10H12ClFN2O/c1-2-3-5-15-6-4-9-8(12)7-13-10(11)14-9/h4,6-7H,2-3,5H2,1H3/b6-4+.
What are the key properties of 4-[(E)-2-butoxyethenyl]-2-chloro-5-fluoropyrimidine?
4-[(E)-2-butoxyethenyl]-2-chloro-5-fluoropyrimidine has a molecular weight of 230.67 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-butoxyethenyl]-2-chloro-5-fluoropyrimidine is sourced from PubChem (CID 59291059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).