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

C15H13ClF3N3O2 — CID 135865344

IUPAC7-[(3-chloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CCN(Cc1cccc(Cl)c1O)C2
InChIInChI=1S/C15H13ClF3N3O2/c16-10-3-1-2-8(12(10)23)6-22-5-4-9-11(7-22)20-14(15(17,18)19)21-13(9)24/h1-3,23H,4-7H2,(H,20,21,24)
InChIKeyLJAMWXHBJMWVSV-UHFFFAOYSA-N
MW359.74 g/mol
LogP2.71
Rot. Bonds2

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

7-[(3-chloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865344) has the molecular formula C15H13ClF3N3O2 and a molecular weight of 359.74 g/mol. Its IUPAC name is 7-[(3-chloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-chloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865344
Molecular FormulaC15H13ClF3N3O2
Molecular Weight359.74 g/mol
Exact Mass359.06
IUPAC Name7-[(3-chloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CCN(Cc1cccc(Cl)c1O)C2
InChIInChI=1S/C15H13ClF3N3O2/c16-10-3-1-2-8(12(10)23)6-22-5-4-9-11(7-22)20-14(15(17,18)19)21-13(9)24/h1-3,23H,4-7H2,(H,20,21,24)
InChIKeyLJAMWXHBJMWVSV-UHFFFAOYSA-N
XLogP2.71
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.74
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Chloro-2-hydroxyphenyl)-5-ethyl-3-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidin-4-one
CID 135519381
7-[(2,5-Dihydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863866
7-[(2-Chloro-3-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864179
7-[(2-Chloro-3-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864186
7-[(2-Chloro-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864246
7-[(2-Hydroxy-3-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864686
7-[(3,5-Dichloro-2-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865157
7-[(3,5-Dichloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865164
7-[(3-Chloro-2-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865337
7-[(3-Chloro-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865417
7-[(3-Chloro-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865424
7-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865471

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-chloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865344) is 7-[(3-chloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-chloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-chloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(C(F)(F)F)nc2c1CCN(Cc1cccc(Cl)c1O)C2.
What is the InChIKey of 7-[(3-chloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is LJAMWXHBJMWVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3O2/c16-10-3-1-2-8(12(10)23)6-22-5-4-9-11(7-22)20-14(15(17,18)19)21-13(9)24/h1-3,23H,4-7H2,(H,20,21,24).
What are the key properties of 7-[(3-chloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-chloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 359.74 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).