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

C22H17F3N4O3 — CID 135948820

IUPAC2-(3-hydroxy-2-pyridinyl)-3-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccccc1CCn1c(-c2ncccc2O)nc2ccnc(C(F)(F)F)c2c1=O
InChIInChI=1S/C22H17F3N4O3/c1-32-16-7-3-2-5-13(16)9-12-29-20(18-15(30)6-4-10-26-18)28-14-8-11-27-19(22(23,24)25)17(14)21(29)31/h2-8,10-11,30H,9,12H2,1H3
InChIKeyIFZAYKPXZGFSLR-UHFFFAOYSA-N
MW442.40 g/mol
LogP3.83
Rot. Bonds5

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

2-(3-hydroxy-2-pyridinyl)-3-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 135948820) has the molecular formula C22H17F3N4O3 and a molecular weight of 442.40 g/mol. Its IUPAC name is 2-(3-hydroxy-2-pyridinyl)-3-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-hydroxy-2-pyridinyl)-3-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
PubChem CID135948820
Molecular FormulaC22H17F3N4O3
Molecular Weight442.40 g/mol
Exact Mass442.13
IUPAC Name2-(3-hydroxy-2-pyridinyl)-3-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccccc1CCn1c(-c2ncccc2O)nc2ccnc(C(F)(F)F)c2c1=O
InChIInChI=1S/C22H17F3N4O3/c1-32-16-7-3-2-5-13(16)9-12-29-20(18-15(30)6-4-10-26-18)28-14-8-11-27-19(22(23,24)25)17(14)21(29)31/h2-8,10-11,30H,9,12H2,1H3
InChIKeyIFZAYKPXZGFSLR-UHFFFAOYSA-N
XLogP3.83
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-2-pyridinyl)-3-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-hydroxy-2-pyridinyl)-3-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one (CID 135948820) is 2-(3-hydroxy-2-pyridinyl)-3-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-hydroxy-2-pyridinyl)-3-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-hydroxy-2-pyridinyl)-3-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one is COc1ccccc1CCn1c(-c2ncccc2O)nc2ccnc(C(F)(F)F)c2c1=O.
What is the InChIKey of 2-(3-hydroxy-2-pyridinyl)-3-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is IFZAYKPXZGFSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O3/c1-32-16-7-3-2-5-13(16)9-12-29-20(18-15(30)6-4-10-26-18)28-14-8-11-27-19(22(23,24)25)17(14)21(29)31/h2-8,10-11,30H,9,12H2,1H3.
What are the key properties of 2-(3-hydroxy-2-pyridinyl)-3-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
2-(3-hydroxy-2-pyridinyl)-3-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 442.40 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-2-pyridinyl)-3-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135948820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).