4-butoxy-2-chloro-5-fluoropyrimidine

C8H10ClFN2O — CID 79081617

IUPAC4-butoxy-2-chloro-5-fluoropyrimidine
SMILESCCCCOc1nc(Cl)ncc1F
InChIInChI=1S/C8H10ClFN2O/c1-2-3-4-13-7-6(10)5-11-8(9)12-7/h5H,2-4H2,1H3
InChIKeyKQPVEEDBSWFTQI-UHFFFAOYSA-N
MW204.63 g/mol
LogP2.45
Rot. Bonds4

About 4-butoxy-2-chloro-5-fluoropyrimidine

4-butoxy-2-chloro-5-fluoropyrimidine (PubChem CID 79081617) has the molecular formula C8H10ClFN2O and a molecular weight of 204.63 g/mol. Its IUPAC name is 4-butoxy-2-chloro-5-fluoropyrimidine.

Molecular Properties

Compound Name4-butoxy-2-chloro-5-fluoropyrimidine
PubChem CID79081617
Molecular FormulaC8H10ClFN2O
Molecular Weight204.63 g/mol
Exact Mass204.05
IUPAC Name4-butoxy-2-chloro-5-fluoropyrimidine
SMILESCCCCOc1nc(Cl)ncc1F
InChIInChI=1S/C8H10ClFN2O/c1-2-3-4-13-7-6(10)5-11-8(9)12-7/h5H,2-4H2,1H3
InChIKeyKQPVEEDBSWFTQI-UHFFFAOYSA-N
XLogP2.45
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.63
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-chloro-5-fluoropyrimidine?
The IUPAC name of 4-butoxy-2-chloro-5-fluoropyrimidine (CID 79081617) is 4-butoxy-2-chloro-5-fluoropyrimidine.
What is the SMILES notation for 4-butoxy-2-chloro-5-fluoropyrimidine?
The canonical SMILES for 4-butoxy-2-chloro-5-fluoropyrimidine is CCCCOc1nc(Cl)ncc1F.
What is the InChIKey of 4-butoxy-2-chloro-5-fluoropyrimidine?
The InChIKey is KQPVEEDBSWFTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClFN2O/c1-2-3-4-13-7-6(10)5-11-8(9)12-7/h5H,2-4H2,1H3.
What are the key properties of 4-butoxy-2-chloro-5-fluoropyrimidine?
4-butoxy-2-chloro-5-fluoropyrimidine has a molecular weight of 204.63 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-chloro-5-fluoropyrimidine is sourced from PubChem (CID 79081617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).