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

C17H18F3N3O2 — CID 135865583

IUPAC7-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCOc1cccc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c1
InChIInChI=1S/C17H18F3N3O2/c1-2-25-12-5-3-4-11(8-12)9-23-7-6-13-14(10-23)21-16(17(18,19)20)22-15(13)24/h3-5,8H,2,6-7,9-10H2,1H3,(H,21,22,24)
InChIKeyJEXKFLOOQJBBKE-UHFFFAOYSA-N
MW353.34 g/mol
LogP2.75
Rot. Bonds4

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

7-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865583) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 7-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865583
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name7-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCOc1cccc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c1
InChIInChI=1S/C17H18F3N3O2/c1-2-25-12-5-3-4-11(8-12)9-23-7-6-13-14(10-23)21-16(17(18,19)20)22-15(13)24/h3-5,8H,2,6-7,9-10H2,1H3,(H,21,22,24)
InChIKeyJEXKFLOOQJBBKE-UHFFFAOYSA-N
XLogP2.75
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4(1H)-Pyrimidinone, 5,6-dimethyl-2-((4-(3-(1-piperidinylmethyl)phenoxy)-2-butenyl)amino)-, monohydrochloride, (Z)-
CID 135521763
7-[2-(3,4-Difluorophenoxy)acetyl]-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112276
4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one
CID 135483993
N-[(4-fluoro-3-methoxy-phenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717561
2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-(3-methoxybenzyl)acetamide
CID 49807268
2-[2-(4-Fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxo-1,6-dihydropyrimidin-1-YL]-N-[(3-methoxyphenyl)methyl]acetamide
CID 91912029
6-Amino-2-[2-({3-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)ethyl]pyrimidin-4-ol
CID 136060415
6-[1-(2-Fluoro-5-methoxybenzyl)-3-piperidinyl]-2-methyl-4-pyrimidinol
CID 136102769
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
4-(methoxymethyl)-2-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136253615
2-(dimethylamino)-7-[3-(trifluoromethoxy)benzyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136665808

Frequently Asked Questions

What is the IUPAC name of 7-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865583) is 7-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCOc1cccc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c1.
What is the InChIKey of 7-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is JEXKFLOOQJBBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-2-25-12-5-3-4-11(8-12)9-23-7-6-13-14(10-23)21-16(17(18,19)20)22-15(13)24/h3-5,8H,2,6-7,9-10H2,1H3,(H,21,22,24).
What are the key properties of 7-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 353.34 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).