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

C16H16F3N3O3 — CID 135864745

IUPAC7-[(2-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(O)c(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c1
InChIInChI=1S/C16H16F3N3O3/c1-25-10-2-3-13(23)9(6-10)7-22-5-4-11-12(8-22)20-15(16(17,18)19)21-14(11)24/h2-3,6,23H,4-5,7-8H2,1H3,(H,20,21,24)
InChIKeyXSTKJRVOUSPMKB-UHFFFAOYSA-N
MW355.32 g/mol
LogP2.06
Rot. Bonds3

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

7-[(2-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864745) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is 7-[(2-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864745
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name7-[(2-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(O)c(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c1
InChIInChI=1S/C16H16F3N3O3/c1-25-10-2-3-13(23)9(6-10)7-22-5-4-11-12(8-22)20-15(16(17,18)19)21-14(11)24/h2-3,6,23H,4-5,7-8H2,1H3,(H,20,21,24)
InChIKeyXSTKJRVOUSPMKB-UHFFFAOYSA-N
XLogP2.06
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760190
6-[4-(2-Hydroxy-5-trifluoromethoxy-benzyl)-piperazin-1-yl]-3H-pyrimidin-4-one
CID 135879445
ethane;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one;propane
CID 143816457
7-[(2-Hydroxy-4-methoxyphenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135674534
3-[(2-Fluoro-3-methoxyphenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483624
7-acetyl-3-[[2-(difluoromethoxy)-5-fluorophenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 131962409
7-[(2,3-Dihydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863386
7-[(2,3-Dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863399
7-[(2,3-Dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863406
7-[(4-Methoxy-2,3-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863426
7-[(2,3-Dimethylphenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863439
7-[(2,3-Dimethylphenoxy)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863446

Frequently Asked Questions

What is the IUPAC name of 7-[(2-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864745) is 7-[(2-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1ccc(O)c(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c1.
What is the InChIKey of 7-[(2-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is XSTKJRVOUSPMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-25-10-2-3-13(23)9(6-10)7-22-5-4-11-12(8-22)20-15(16(17,18)19)21-14(11)24/h2-3,6,23H,4-5,7-8H2,1H3,(H,20,21,24).
What are the key properties of 7-[(2-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 355.32 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).