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

C23H22F3N3O3 — CID 135865557

IUPAC7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCOc1cc(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)ccc1O
InChIInChI=1S/C23H22F3N3O3/c1-2-32-20-11-14(3-8-19(20)30)12-29-10-9-17-18(13-29)27-21(28-22(17)31)15-4-6-16(7-5-15)23(24,25)26/h3-8,11,30H,2,9-10,12-13H2,1H3,(H,27,28,31)
InChIKeyBAKVDGXHGDKZEQ-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.12
Rot. Bonds5

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

7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865557) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865557
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCOc1cc(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)ccc1O
InChIInChI=1S/C23H22F3N3O3/c1-2-32-20-11-14(3-8-19(20)30)12-29-10-9-17-18(13-29)27-21(28-22(17)31)15-4-6-16(7-5-15)23(24,25)26/h3-8,11,30H,2,9-10,12-13H2,1H3,(H,27,28,31)
InChIKeyBAKVDGXHGDKZEQ-UHFFFAOYSA-N
XLogP4.12
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide
CID 155490979
N-(3,4-dimethoxybenzyl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 51368792
2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
CID 156905830
2-(2-fluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
CID 156905831
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
2-[4-Hydroxy-3-(trifluoromethoxy)phenyl]-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
CID 123749852

Frequently Asked Questions

What is the IUPAC name of 7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865557) is 7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCOc1cc(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)ccc1O.
What is the InChIKey of 7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is BAKVDGXHGDKZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-2-32-20-11-14(3-8-19(20)30)12-29-10-9-17-18(13-29)27-21(28-22(17)31)15-4-6-16(7-5-15)23(24,25)26/h3-8,11,30H,2,9-10,12-13H2,1H3,(H,27,28,31).
What are the key properties of 7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 445.44 g/mol, XLogP of 4.12, 5 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-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).