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

C17H18F3N3O3 — CID 135865563

IUPAC7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCOc1cc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)ccc1O
InChIInChI=1S/C17H18F3N3O3/c1-2-26-14-7-10(3-4-13(14)24)8-23-6-5-11-12(9-23)21-16(17(18,19)20)22-15(11)25/h3-4,7,24H,2,5-6,8-9H2,1H3,(H,21,22,25)
InChIKeyVRZRDKSQIFNHMX-UHFFFAOYSA-N
MW369.34 g/mol
LogP2.45
Rot. Bonds4

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

7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865563) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is 7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865563
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCOc1cc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)ccc1O
InChIInChI=1S/C17H18F3N3O3/c1-2-26-14-7-10(3-4-13(14)24)8-23-6-5-11-12(9-23)21-16(17(18,19)20)22-15(11)25/h3-4,7,24H,2,5-6,8-9H2,1H3,(H,21,22,25)
InChIKeyVRZRDKSQIFNHMX-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

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Related Compounds

2-(3-ethoxy-4-hydroxyphenyl)-7,8,9,10-tetrahydropyrimido[1,2-a]azepin-4(6H)-one
CID 5220495
N-(3,4-dimethoxybenzyl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 51368792
3-hydroxy-N-[(4-hydroxy-3-methoxy-phenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717541
2-(Dimethylamino)-7-[(4-ethoxy-3-methoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665445
2-(Dimethylamino)-7-[(3-methoxy-4-propoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665487
8-[[4-(Difluoromethoxy)-3-ethoxyphenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 25117717
8-[[3-(2-Fluoroethoxy)-4-methoxyphenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 25117720
2-[4-hydroxy-3-(trifluoromethoxy)phenyl]-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 89739490
2-[4-Hydroxy-3-(trifluoromethoxy)phenyl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 89739590
2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 89740080
2-[3-(Difluoromethoxy)-4-hydroxyphenyl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 89741560
2-[3-(Difluoromethoxy)-4-hydroxyphenyl]-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
CID 123482578

Frequently Asked Questions

What is the IUPAC name of 7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865563) is 7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCOc1cc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)ccc1O.
What is the InChIKey of 7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is VRZRDKSQIFNHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-2-26-14-7-10(3-4-13(14)24)8-23-6-5-11-12(9-23)21-16(17(18,19)20)22-15(11)25/h3-4,7,24H,2,5-6,8-9H2,1H3,(H,21,22,25).
What are the key properties of 7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-ethoxy-4-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-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).