3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-6-(1,1,2,2,2-pentafluoroethyl)-2-propoxypyrimidin-4-one

C18H13ClF6N2O3 — CID 21270770

IUPAC3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-6-(1,1,2,2,2-pentafluoroethyl)-2-propoxypyrimidin-4-one
SMILESC#CCOc1cc(-n2c(OCCC)nc(C(F)(F)C(F)(F)F)cc2=O)c(F)cc1Cl
InChIInChI=1S/C18H13ClF6N2O3/c1-3-5-29-13-8-12(11(20)7-10(13)19)27-15(28)9-14(17(21,22)18(23,24)25)26-16(27)30-6-4-2/h1,7-9H,4-6H2,2H3
InChIKeyZBXVGVYVJWKHMQ-UHFFFAOYSA-N
MW454.75 g/mol
LogP4.48
Rot. Bonds7

About 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-6-(1,1,2,2,2-pentafluoroethyl)-2-propoxypyrimidin-4-one

3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-6-(1,1,2,2,2-pentafluoroethyl)-2-propoxypyrimidin-4-one (PubChem CID 21270770) has the molecular formula C18H13ClF6N2O3 and a molecular weight of 454.75 g/mol. Its IUPAC name is 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-6-(1,1,2,2,2-pentafluoroethyl)-2-propoxypyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-6-(1,1,2,2,2-pentafluoroethyl)-2-propoxypyrimidin-4-one
PubChem CID21270770
Molecular FormulaC18H13ClF6N2O3
Molecular Weight454.75 g/mol
Exact Mass454.05
IUPAC Name3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-6-(1,1,2,2,2-pentafluoroethyl)-2-propoxypyrimidin-4-one
SMILESC#CCOc1cc(-n2c(OCCC)nc(C(F)(F)C(F)(F)F)cc2=O)c(F)cc1Cl
InChIInChI=1S/C18H13ClF6N2O3/c1-3-5-29-13-8-12(11(20)7-10(13)19)27-15(28)9-14(17(21,22)18(23,24)25)26-16(27)30-6-4-2/h1,7-9H,4-6H2,2H3
InChIKeyZBXVGVYVJWKHMQ-UHFFFAOYSA-N
XLogP4.48
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.75
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-6-(1,1,2,2,2-pentafluoroethyl)-2-propoxypyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-6-(1,1,2,2,2-pentafluoroethyl)-2-propoxypyrimidin-4-one?
The IUPAC name of 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-6-(1,1,2,2,2-pentafluoroethyl)-2-propoxypyrimidin-4-one (CID 21270770) is 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-6-(1,1,2,2,2-pentafluoroethyl)-2-propoxypyrimidin-4-one.
What is the SMILES notation for 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-6-(1,1,2,2,2-pentafluoroethyl)-2-propoxypyrimidin-4-one?
The canonical SMILES for 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-6-(1,1,2,2,2-pentafluoroethyl)-2-propoxypyrimidin-4-one is C#CCOc1cc(-n2c(OCCC)nc(C(F)(F)C(F)(F)F)cc2=O)c(F)cc1Cl.
What is the InChIKey of 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-6-(1,1,2,2,2-pentafluoroethyl)-2-propoxypyrimidin-4-one?
The InChIKey is ZBXVGVYVJWKHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF6N2O3/c1-3-5-29-13-8-12(11(20)7-10(13)19)27-15(28)9-14(17(21,22)18(23,24)25)26-16(27)30-6-4-2/h1,7-9H,4-6H2,2H3.
What are the key properties of 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-6-(1,1,2,2,2-pentafluoroethyl)-2-propoxypyrimidin-4-one?
3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-6-(1,1,2,2,2-pentafluoroethyl)-2-propoxypyrimidin-4-one has a molecular weight of 454.75 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-6-(1,1,2,2,2-pentafluoroethyl)-2-propoxypyrimidin-4-one is sourced from PubChem (CID 21270770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).