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

C17H18F3N3O3 — CID 135863406

IUPAC7-[(2,3-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c1OC
InChIInChI=1S/C17H18F3N3O3/c1-25-13-5-3-4-10(14(13)26-2)8-23-7-6-11-12(9-23)21-16(17(18,19)20)22-15(11)24/h3-5H,6-9H2,1-2H3,(H,21,22,24)
InChIKeyGJTKZLFURUPPJN-UHFFFAOYSA-N
MW369.34 g/mol
LogP2.36
Rot. Bonds4

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

7-[(2,3-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863406) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is 7-[(2,3-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2,3-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863406
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name7-[(2,3-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c1OC
InChIInChI=1S/C17H18F3N3O3/c1-25-13-5-3-4-10(14(13)26-2)8-23-7-6-11-12(9-23)21-16(17(18,19)20)22-15(11)24/h3-5H,6-9H2,1-2H3,(H,21,22,24)
InChIKeyGJTKZLFURUPPJN-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

N-methyl-pyrimidinone derivative, 18
CID 54737247
N-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylpropanamide
CID 135977033
2-amino-7-(2,3-dimethoxybenzoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136109870
2-(4-fluorophenyl)-7-[3-(3-methoxyphenyl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136112244
2-{[3-(difluoromethoxy)benzyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136232444
7-[(2,3-Dimethoxyphenyl)methyl]-2-(morpholin-4-YL)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665494
2-[2-[benzyl(methyl)amino]-4-methyl-6-oxopyrimidin-1-yl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 91913742
N-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717545
2-{6-Benzyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-3-YL}-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 50843567
2-{7-Benzyl-2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-3-YL}-N-[(3-methoxyphenyl)methyl]acetamide
CID 53031252
7-[(2,3-Dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-YL)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665509
2-[4-Methoxy-3-(trifluoromethoxy)phenyl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 71711682

Frequently Asked Questions

What is the IUPAC name of 7-[(2,3-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2,3-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863406) is 7-[(2,3-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2,3-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2,3-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cccc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c1OC.
What is the InChIKey of 7-[(2,3-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is GJTKZLFURUPPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-25-13-5-3-4-10(14(13)26-2)8-23-7-6-11-12(9-23)21-16(17(18,19)20)22-15(11)24/h3-5H,6-9H2,1-2H3,(H,21,22,24).
What are the key properties of 7-[(2,3-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2,3-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-[(2,3-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).