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

C17H18F3N3O3 — CID 135865104

IUPAC7-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)cc1OC
InChIInChI=1S/C17H18F3N3O3/c1-25-13-4-3-10(7-14(13)26-2)8-23-6-5-11-12(9-23)21-16(17(18,19)20)22-15(11)24/h3-4,7H,5-6,8-9H2,1-2H3,(H,21,22,24)
InChIKeyOGARVCSYIUSFIJ-UHFFFAOYSA-N
MW369.34 g/mol
LogP2.36
Rot. Bonds4

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

7-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865104) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is 7-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865104
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name7-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)cc1OC
InChIInChI=1S/C17H18F3N3O3/c1-25-13-4-3-10(7-14(13)26-2)8-23-6-5-11-12(9-23)21-16(17(18,19)20)22-15(11)24/h3-4,7H,5-6,8-9H2,1-2H3,(H,21,22,24)
InChIKeyOGARVCSYIUSFIJ-UHFFFAOYSA-N
XLogP2.36
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.36
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-((6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)methyl)-7-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 665891
2-(3,4-dimethoxyphenyl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 20152292
7-[[[4-(Difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2502748
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-ethyl-6-methylpyrimidin-4(3H)-one
CID 135515831
N-(3,4-dimethoxyphenethyl)-2-(4-(4-fluorophenyl)-6-oxopyrimidin-1(6H)-yl)acetamide
CID 25884635
2-[(1,3-Benzodioxol-5-ylmethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 47010713
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
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-ethylpropanamide
CID 136196901
2-{[3-(difluoromethoxy)benzyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136232444

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865104) is 7-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1ccc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)cc1OC.
What is the InChIKey of 7-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is OGARVCSYIUSFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-25-13-4-3-10(7-14(13)26-2)8-23-6-5-11-12(9-23)21-16(17(18,19)20)22-15(11)24/h3-4,7H,5-6,8-9H2,1-2H3,(H,21,22,24).
What are the key properties of 7-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3,4-dimethoxyphenyl)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 2.36, 4 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-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).