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

C23H22F3N3O3 — CID 135865098

IUPAC7-[(3,4-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)cc1OC
InChIInChI=1S/C23H22F3N3O3/c1-31-19-8-3-14(11-20(19)32-2)12-29-10-9-17-18(13-29)27-21(28-22(17)30)15-4-6-16(7-5-15)23(24,25)26/h3-8,11H,9-10,12-13H2,1-2H3,(H,27,28,30)
InChIKeyHBHTWRFTBRMAFK-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.03
Rot. Bonds5

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

7-[(3,4-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865098) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 7-[(3,4-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3,4-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865098
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name7-[(3,4-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)cc1OC
InChIInChI=1S/C23H22F3N3O3/c1-31-19-8-3-14(11-20(19)32-2)12-29-10-9-17-18(13-29)27-21(28-22(17)30)15-4-6-16(7-5-15)23(24,25)26/h3-8,11H,9-10,12-13H2,1-2H3,(H,27,28,30)
InChIKeyHBHTWRFTBRMAFK-UHFFFAOYSA-N
XLogP4.03
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-Dimethoxyphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 89741354
2-(3,4-Dimethoxyphenyl)-3-phenyl-4h-pyrido[1,2-a]pyrimidin-4-one
CID 76331965
N-(3,4-dimethoxybenzyl)-2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 49807269
N-(3,4-dimethoxybenzyl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 51368792
N-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylpropanamide
CID 135977033
2-(4-fluorophenyl)-7-[3-(3-methoxyphenyl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136112244
7-(3-Fluoro-4-methylbenzoyl)-2-(4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136251462
"N-(3-fluorobenzyl)-2-(4-methoxyphenyl)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(1H)-carboxamide"
CID 136339009
2-{6-benzyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-3-yl}-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 49663605
N-(3,4-dimethoxybenzyl)-2-(4-ethyl-6-oxo-2-phenylpyrimidin-1(6H)-yl)acetamide
CID 49816798
7-(2,3-Dimethoxybenzoyl)-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112257
7-(3,4-Dimethoxybenzoyl)-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112265

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3,4-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865098) is 7-[(3,4-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3,4-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3,4-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1ccc(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)cc1OC.
What is the InChIKey of 7-[(3,4-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is HBHTWRFTBRMAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-31-19-8-3-14(11-20(19)32-2)12-29-10-9-17-18(13-29)27-21(28-22(17)30)15-4-6-16(7-5-15)23(24,25)26/h3-8,11H,9-10,12-13H2,1-2H3,(H,27,28,30).
What are the key properties of 7-[(3,4-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3,4-dimethoxyphenyl)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 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).