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

C19H22F3N3O3 — CID 135865005

IUPAC7-[(3,4-diethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCOc1ccc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)cc1OCC
InChIInChI=1S/C19H22F3N3O3/c1-3-27-15-6-5-12(9-16(15)28-4-2)10-25-8-7-13-14(11-25)23-18(19(20,21)22)24-17(13)26/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,23,24,26)
InChIKeyPBSONUKNJUVYJI-UHFFFAOYSA-N
MW397.40 g/mol
LogP3.14
Rot. Bonds6

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

7-[(3,4-diethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865005) has the molecular formula C19H22F3N3O3 and a molecular weight of 397.40 g/mol. Its IUPAC name is 7-[(3,4-diethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3,4-diethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865005
Molecular FormulaC19H22F3N3O3
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Name7-[(3,4-diethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCOc1ccc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)cc1OCC
InChIInChI=1S/C19H22F3N3O3/c1-3-27-15-6-5-12(9-16(15)28-4-2)10-25-8-7-13-14(11-25)23-18(19(20,21)22)24-17(13)26/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,23,24,26)
InChIKeyPBSONUKNJUVYJI-UHFFFAOYSA-N
XLogP3.14
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.14
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-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 16381374
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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717546
2-[[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 16298639
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-ethoxyphenyl)-6-oxo-1,6-dihydropyrimidin-1-yl]acetamide
CID 25885210
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-(3,4-Dimethoxybenzoyl)-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112265
2-(4-Methoxyphenyl)-7-propanoyl-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112269

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-diethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3,4-diethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865005) is 7-[(3,4-diethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3,4-diethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3,4-diethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCOc1ccc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)cc1OCC.
What is the InChIKey of 7-[(3,4-diethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is PBSONUKNJUVYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3/c1-3-27-15-6-5-12(9-16(15)28-4-2)10-25-8-7-13-14(11-25)23-18(19(20,21)22)24-17(13)26/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,23,24,26).
What are the key properties of 7-[(3,4-diethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3,4-diethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 397.40 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-diethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).