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

C24H24F3N3O3 — CID 135864399

IUPAC7-[(2-ethoxy-3-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCOc1c(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)cccc1OC
InChIInChI=1S/C24H24F3N3O3/c1-3-33-21-16(5-4-6-20(21)32-2)13-30-12-11-18-19(14-30)28-22(29-23(18)31)15-7-9-17(10-8-15)24(25,26)27/h4-10H,3,11-14H2,1-2H3,(H,28,29,31)
InChIKeyBLJFJVHSDSRJAY-UHFFFAOYSA-N
MW459.47 g/mol
LogP4.42
Rot. Bonds6

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

7-[(2-ethoxy-3-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864399) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is 7-[(2-ethoxy-3-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2-ethoxy-3-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864399
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Name7-[(2-ethoxy-3-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCOc1c(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)cccc1OC
InChIInChI=1S/C24H24F3N3O3/c1-3-33-21-16(5-4-6-20(21)32-2)13-30-12-11-18-19(14-30)28-22(29-23(18)31)15-7-9-17(10-8-15)24(25,26)27/h4-10H,3,11-14H2,1-2H3,(H,28,29,31)
InChIKeyBLJFJVHSDSRJAY-UHFFFAOYSA-N
XLogP4.42
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-7-[3-(3-methoxyphenyl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136112244
7-(2,3-Dimethoxybenzoyl)-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112257
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-[(E)-2-(3-methoxy-2-pentoxyphenyl)ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 44217175
2-[(E)-2-(2-hexoxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 44217176
2-[(E)-2-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 44217340
2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 44217342
2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 44217506
2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-9-methyl-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 44217975
2-[(E)-2-(3-methoxy-2-propoxyphenyl)ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 44219531
2-[(E)-2-(2-butoxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 44219533

Frequently Asked Questions

What is the IUPAC name of 7-[(2-ethoxy-3-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2-ethoxy-3-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864399) is 7-[(2-ethoxy-3-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2-ethoxy-3-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2-ethoxy-3-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCOc1c(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)cccc1OC.
What is the InChIKey of 7-[(2-ethoxy-3-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is BLJFJVHSDSRJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-3-33-21-16(5-4-6-20(21)32-2)13-30-12-11-18-19(14-30)28-22(29-23(18)31)15-7-9-17(10-8-15)24(25,26)27/h4-10H,3,11-14H2,1-2H3,(H,28,29,31).
What are the key properties of 7-[(2-ethoxy-3-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2-ethoxy-3-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 459.47 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-ethoxy-3-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).