3-ethynyl-3-[(3-fluorophenyl)methyl]-6-phenylmethoxypyrimidin-3-ium-4-one

C20H16FN2O2+ — CID 21090120

IUPAC3-ethynyl-3-[(3-fluorophenyl)methyl]-6-phenylmethoxypyrimidin-3-ium-4-one
SMILESC#C[N+]1(Cc2cccc(F)c2)C=NC(OCc2ccccc2)=CC1=O
InChIInChI=1S/C20H16FN2O2/c1-2-23(13-17-9-6-10-18(21)11-17)15-22-19(12-20(23)24)25-14-16-7-4-3-5-8-16/h1,3-12,15H,13-14H2/q+1
InChIKeyCYAPNQFAYPYGBX-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.36
Rot. Bonds5

About 3-ethynyl-3-[(3-fluorophenyl)methyl]-6-phenylmethoxypyrimidin-3-ium-4-one

3-ethynyl-3-[(3-fluorophenyl)methyl]-6-phenylmethoxypyrimidin-3-ium-4-one (PubChem CID 21090120) has the molecular formula C20H16FN2O2+ and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-ethynyl-3-[(3-fluorophenyl)methyl]-6-phenylmethoxypyrimidin-3-ium-4-one.

Molecular Properties

Compound Name3-ethynyl-3-[(3-fluorophenyl)methyl]-6-phenylmethoxypyrimidin-3-ium-4-one
PubChem CID21090120
Molecular FormulaC20H16FN2O2+
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name3-ethynyl-3-[(3-fluorophenyl)methyl]-6-phenylmethoxypyrimidin-3-ium-4-one
SMILESC#C[N+]1(Cc2cccc(F)c2)C=NC(OCc2ccccc2)=CC1=O
InChIInChI=1S/C20H16FN2O2/c1-2-23(13-17-9-6-10-18(21)11-17)15-22-19(12-20(23)24)25-14-16-7-4-3-5-8-16/h1,3-12,15H,13-14H2/q+1
InChIKeyCYAPNQFAYPYGBX-UHFFFAOYSA-N
XLogP3.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-3-[(3-fluorophenyl)methyl]-6-phenylmethoxypyrimidin-3-ium-4-one?
The IUPAC name of 3-ethynyl-3-[(3-fluorophenyl)methyl]-6-phenylmethoxypyrimidin-3-ium-4-one (CID 21090120) is 3-ethynyl-3-[(3-fluorophenyl)methyl]-6-phenylmethoxypyrimidin-3-ium-4-one.
What is the SMILES notation for 3-ethynyl-3-[(3-fluorophenyl)methyl]-6-phenylmethoxypyrimidin-3-ium-4-one?
The canonical SMILES for 3-ethynyl-3-[(3-fluorophenyl)methyl]-6-phenylmethoxypyrimidin-3-ium-4-one is C#C[N+]1(Cc2cccc(F)c2)C=NC(OCc2ccccc2)=CC1=O.
What is the InChIKey of 3-ethynyl-3-[(3-fluorophenyl)methyl]-6-phenylmethoxypyrimidin-3-ium-4-one?
The InChIKey is CYAPNQFAYPYGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN2O2/c1-2-23(13-17-9-6-10-18(21)11-17)15-22-19(12-20(23)24)25-14-16-7-4-3-5-8-16/h1,3-12,15H,13-14H2/q+1.
What are the key properties of 3-ethynyl-3-[(3-fluorophenyl)methyl]-6-phenylmethoxypyrimidin-3-ium-4-one?
3-ethynyl-3-[(3-fluorophenyl)methyl]-6-phenylmethoxypyrimidin-3-ium-4-one has a molecular weight of 335.36 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-3-[(3-fluorophenyl)methyl]-6-phenylmethoxypyrimidin-3-ium-4-one is sourced from PubChem (CID 21090120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).