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

C16H16F3N3O4 — CID 135918327

IUPAC6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)cc(O)c1O
InChIInChI=1S/C16H16F3N3O4/c1-26-12-5-8(4-11(23)13(12)24)6-22-3-2-10-9(7-22)14(25)21-15(20-10)16(17,18)19/h4-5,23-24H,2-3,6-7H2,1H3,(H,20,21,25)
InChIKeyBHPSPWIBYVGAGE-UHFFFAOYSA-N
MW371.32 g/mol
LogP1.77
Rot. Bonds3

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

6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135918327) has the molecular formula C16H16F3N3O4 and a molecular weight of 371.32 g/mol. Its IUPAC name is 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135918327
Molecular FormulaC16H16F3N3O4
Molecular Weight371.32 g/mol
Exact Mass371.11
IUPAC Name6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)cc(O)c1O
InChIInChI=1S/C16H16F3N3O4/c1-26-12-5-8(4-11(23)13(12)24)6-22-3-2-10-9(7-22)14(25)21-15(20-10)16(17,18)19/h4-5,23-24H,2-3,6-7H2,1H3,(H,20,21,25)
InChIKeyBHPSPWIBYVGAGE-UHFFFAOYSA-N
XLogP1.77
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-(trifluoromethyl)-2-[(3,4,5-trimethoxyphenyl)methylamino]-1H-pyrimidin-6-one
CID 172437224
6H-Pyrrolo[3',4':4,5]pyrido[2,3-d]pyrimidin-6-one, 1,3-diamino-8,9-dihydro-8-[(3,4,5-trimethoxyphenyl)methyl]-
CID 135401172
2-(Dimethylamino)-7-[(3,4,5-trimethoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665486
2-[3-(Difluoromethoxy)-4-hydroxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one
CID 142511163
2-oxo-6-(trifluoromethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyridine-3-carboxamide
CID 24611171
7-(3-fluoro-4-hydroxy-5-methoxybenzyl)-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 50971641
1-[1-(2,2-Difluoroethyl)piperidin-4-yl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
CID 112030183
6-[2-(4-Fluorophenyl)acetyl]-2-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135413977
2-(Trifluoromethyl)-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863546
7-[(4-Hydroxy-2,6-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864026
7-[(2-Hydroxy-4-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864725
2-[4-(Trifluoromethyl)phenyl]-7-[(3,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864958

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135918327) is 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1cc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)cc(O)c1O.
What is the InChIKey of 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is BHPSPWIBYVGAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4/c1-26-12-5-8(4-11(23)13(12)24)6-22-3-2-10-9(7-22)14(25)21-15(20-10)16(17,18)19/h4-5,23-24H,2-3,6-7H2,1H3,(H,20,21,25).
What are the key properties of 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 371.32 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135918327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).