7-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C17H18F3N3O3 — CID 135865603

IUPAC7-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCOc1cccc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c1O
InChIInChI=1S/C17H18F3N3O3/c1-2-26-13-5-3-4-10(14(13)24)8-23-7-6-11-12(9-23)21-16(17(18,19)20)22-15(11)25/h3-5,24H,2,6-9H2,1H3,(H,21,22,25)
InChIKeyOVNSWMXOYAFHBH-UHFFFAOYSA-N
MW369.34 g/mol
LogP2.45
Rot. Bonds4

About 7-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865603) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is 7-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865603
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name7-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCOc1cccc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c1O
InChIInChI=1S/C17H18F3N3O3/c1-2-26-13-5-3-4-10(14(13)24)8-23-7-6-11-12(9-23)21-16(17(18,19)20)22-15(11)25/h3-5,24H,2,6-9H2,1H3,(H,21,22,25)
InChIKeyOVNSWMXOYAFHBH-UHFFFAOYSA-N
XLogP2.45
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[3-(Difluoromethoxy)-4-hydroxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one
CID 142511163
N-(2,3-dimethoxybenzyl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 51368776
N-(2,3-dimethoxybenzyl)-2-[2-(3-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 51369106
7-[(2,3-Dihydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863379
7-[(2,3-Dihydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863386
7-[(2,3-Dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863399
7-[(2,3-Dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863406
7-(1,3-Benzodioxol-4-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863486
7-[(2,5-Diethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863819
7-[(2,5-Diethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863826
7-[(2,5-Dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863886
7-[[2-(Difluoromethoxy)phenyl]methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864373

Frequently Asked Questions

What is the IUPAC name of 7-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865603) is 7-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCOc1cccc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c1O.
What is the InChIKey of 7-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is OVNSWMXOYAFHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-2-26-13-5-3-4-10(14(13)24)8-23-7-6-11-12(9-23)21-16(17(18,19)20)22-15(11)25/h3-5,24H,2,6-9H2,1H3,(H,21,22,25).
What are the key properties of 7-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 369.34 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).