4-chloro-5-fluoro-6-pent-2-ynoxypyrimidine

C9H8ClFN2O — CID 59341120

IUPAC4-chloro-5-fluoro-6-pent-2-ynoxypyrimidine
SMILESCCC#CCOc1ncnc(Cl)c1F
InChIInChI=1S/C9H8ClFN2O/c1-2-3-4-5-14-9-7(11)8(10)12-6-13-9/h6H,2,5H2,1H3
InChIKeyYSFAPOCNZAHNTE-UHFFFAOYSA-N
MW214.63 g/mol
LogP2.06
Rot. Bonds2

About 4-chloro-5-fluoro-6-pent-2-ynoxypyrimidine

4-chloro-5-fluoro-6-pent-2-ynoxypyrimidine (PubChem CID 59341120) has the molecular formula C9H8ClFN2O and a molecular weight of 214.63 g/mol. Its IUPAC name is 4-chloro-5-fluoro-6-pent-2-ynoxypyrimidine.

Molecular Properties

Compound Name4-chloro-5-fluoro-6-pent-2-ynoxypyrimidine
PubChem CID59341120
Molecular FormulaC9H8ClFN2O
Molecular Weight214.63 g/mol
Exact Mass214.03
IUPAC Name4-chloro-5-fluoro-6-pent-2-ynoxypyrimidine
SMILESCCC#CCOc1ncnc(Cl)c1F
InChIInChI=1S/C9H8ClFN2O/c1-2-3-4-5-14-9-7(11)8(10)12-6-13-9/h6H,2,5H2,1H3
InChIKeyYSFAPOCNZAHNTE-UHFFFAOYSA-N
XLogP2.06
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.63
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-6-(prop-2-yn-1-yloxy)pyrimidine
CID 12137598
4-Chloro-6-ethoxypyrimidine
CID 18953268
4-(But-3-yn-1-yloxy)-6-chloropyrimidine
CID 121602448
2,4-Diethoxy-5-fluoropyrimidine
CID 255393
2-Chloro-4-ethoxy-5-fluoropyrimidine
CID 255395
4-(2-Butynyloxy)-5-fluoro-6-pyrrolidinopyrimidine
CID 11630037
4-Chloro-5-fluoro-6-methoxypyrimidine
CID 18736671
4-(2-Butynyloxy)-5-fluoro-6-chloropyrimidine
CID 22599717
4-(2-Butynyloxy)-5,6-difluoropyrimidine
CID 59661966
5-Fluoro-4-(2-pentynyloxy)-6-pyrrolidinopyrimidine
CID 59661967
4,5-Difluoro-6-(2-pentynyloxy)pyrimidine
CID 59661968
4-(2-Butynyloxy)-6-fluoropyrimidine
CID 59661969

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-6-pent-2-ynoxypyrimidine?
The IUPAC name of 4-chloro-5-fluoro-6-pent-2-ynoxypyrimidine (CID 59341120) is 4-chloro-5-fluoro-6-pent-2-ynoxypyrimidine.
What is the SMILES notation for 4-chloro-5-fluoro-6-pent-2-ynoxypyrimidine?
The canonical SMILES for 4-chloro-5-fluoro-6-pent-2-ynoxypyrimidine is CCC#CCOc1ncnc(Cl)c1F.
What is the InChIKey of 4-chloro-5-fluoro-6-pent-2-ynoxypyrimidine?
The InChIKey is YSFAPOCNZAHNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN2O/c1-2-3-4-5-14-9-7(11)8(10)12-6-13-9/h6H,2,5H2,1H3.
What are the key properties of 4-chloro-5-fluoro-6-pent-2-ynoxypyrimidine?
4-chloro-5-fluoro-6-pent-2-ynoxypyrimidine has a molecular weight of 214.63 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-6-pent-2-ynoxypyrimidine is sourced from PubChem (CID 59341120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).