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

C17H18F3N3O4 — CID 135864026

IUPAC7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(O)cc(OC)c1CN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1
InChIInChI=1S/C17H18F3N3O4/c1-26-13-5-9(24)6-14(27-2)11(13)7-23-4-3-10-12(8-23)21-16(17(18,19)20)22-15(10)25/h5-6,24H,3-4,7-8H2,1-2H3,(H,21,22,25)
InChIKeyMGFMKBQVYWTTTC-UHFFFAOYSA-N
MW385.34 g/mol
LogP2.07
Rot. Bonds4

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

7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864026) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is 7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864026
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Name7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(O)cc(OC)c1CN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1
InChIInChI=1S/C17H18F3N3O4/c1-26-13-5-9(24)6-14(27-2)11(13)7-23-4-3-10-12(8-23)21-16(17(18,19)20)22-15(10)25/h5-6,24H,3-4,7-8H2,1-2H3,(H,21,22,25)
InChIKeyMGFMKBQVYWTTTC-UHFFFAOYSA-N
XLogP2.07
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864026) is 7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cc(O)cc(OC)c1CN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1.
What is the InChIKey of 7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is MGFMKBQVYWTTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c1-26-13-5-9(24)6-14(27-2)11(13)7-23-4-3-10-12(8-23)21-16(17(18,19)20)22-15(10)25/h5-6,24H,3-4,7-8H2,1-2H3,(H,21,22,25).
What are the key properties of 7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 385.34 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).