3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one

C21H14F4N4O2 — CID 135948939

IUPAC3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1c2c(C(F)(F)F)nccc2nc(-c2ncccc2O)n1CCc1ccccc1F
InChIInChI=1S/C21H14F4N4O2/c22-13-5-2-1-4-12(13)8-11-29-19(17-15(30)6-3-9-26-17)28-14-7-10-27-18(21(23,24)25)16(14)20(29)31/h1-7,9-10,30H,8,11H2
InChIKeyMHMQOZIMBAXTTC-UHFFFAOYSA-N
MW430.36 g/mol
LogP3.96
Rot. Bonds4

About 3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one

3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 135948939) has the molecular formula C21H14F4N4O2 and a molecular weight of 430.36 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
PubChem CID135948939
Molecular FormulaC21H14F4N4O2
Molecular Weight430.36 g/mol
Exact Mass430.11
IUPAC Name3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1c2c(C(F)(F)F)nccc2nc(-c2ncccc2O)n1CCc1ccccc1F
InChIInChI=1S/C21H14F4N4O2/c22-13-5-2-1-4-12(13)8-11-29-19(17-15(30)6-3-9-26-17)28-14-7-10-27-18(21(23,24)25)16(14)20(29)31/h1-7,9-10,30H,8,11H2
InChIKeyMHMQOZIMBAXTTC-UHFFFAOYSA-N
XLogP3.96
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one (CID 135948939) is 3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one is O=c1c2c(C(F)(F)F)nccc2nc(-c2ncccc2O)n1CCc1ccccc1F.
What is the InChIKey of 3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is MHMQOZIMBAXTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O2/c22-13-5-2-1-4-12(13)8-11-29-19(17-15(30)6-3-9-26-17)28-14-7-10-27-18(21(23,24)25)16(14)20(29)31/h1-7,9-10,30H,8,11H2.
What are the key properties of 3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 430.36 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135948939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).