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

C15H12Cl2F3N3O2 — CID 135865164

IUPAC7-[(3,5-dichloro-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(Cc1cc(Cl)cc(Cl)c1O)C2
InChIInChI=1S/C15H12Cl2F3N3O2/c16-8-3-7(12(24)10(17)4-8)5-23-2-1-9-11(6-23)21-14(15(18,19)20)22-13(9)25/h3-4,24H,1-2,5-6H2,(H,21,22,25)
InChIKeyKOILREYYUPXKTA-UHFFFAOYSA-N
MW394.18 g/mol
LogP3.36
Rot. Bonds2

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

7-[(3,5-dichloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865164) has the molecular formula C15H12Cl2F3N3O2 and a molecular weight of 394.18 g/mol. Its IUPAC name is 7-[(3,5-dichloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3,5-dichloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865164
Molecular FormulaC15H12Cl2F3N3O2
Molecular Weight394.18 g/mol
Exact Mass393.03
IUPAC Name7-[(3,5-dichloro-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(Cc1cc(Cl)cc(Cl)c1O)C2
InChIInChI=1S/C15H12Cl2F3N3O2/c16-8-3-7(12(24)10(17)4-8)5-23-2-1-9-11(6-23)21-14(15(18,19)20)22-13(9)25/h3-4,24H,1-2,5-6H2,(H,21,22,25)
InChIKeyKOILREYYUPXKTA-UHFFFAOYSA-N
XLogP3.36
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 53.36
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

7-[(2-Chloro-3-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864186
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-Chloro-2-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865337
7-[(3-Chloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865344
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
7-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-cyclopropyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865475
7-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865478
7-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865481
7-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865482
2-Tert-butyl-7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865483

Frequently Asked Questions

What is the IUPAC name of 7-[(3,5-dichloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3,5-dichloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865164) is 7-[(3,5-dichloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3,5-dichloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3,5-dichloro-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(Cc1cc(Cl)cc(Cl)c1O)C2.
What is the InChIKey of 7-[(3,5-dichloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is KOILREYYUPXKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2F3N3O2/c16-8-3-7(12(24)10(17)4-8)5-23-2-1-9-11(6-23)21-14(15(18,19)20)22-13(9)25/h3-4,24H,1-2,5-6H2,(H,21,22,25).
What are the key properties of 7-[(3,5-dichloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3,5-dichloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 394.18 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,5-dichloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).