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

C16H15ClF3N3O2 — CID 135864206

IUPAC7-[(2-chloro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c1Cl
InChIInChI=1S/C16H15ClF3N3O2/c1-25-12-4-2-3-9(13(12)17)7-23-6-5-10-11(8-23)21-15(16(18,19)20)22-14(10)24/h2-4H,5-8H2,1H3,(H,21,22,24)
InChIKeyUSLHJJBBVMLYDZ-UHFFFAOYSA-N
MW373.76 g/mol
LogP3.01
Rot. Bonds3

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

7-[(2-chloro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864206) has the molecular formula C16H15ClF3N3O2 and a molecular weight of 373.76 g/mol. Its IUPAC name is 7-[(2-chloro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2-chloro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864206
Molecular FormulaC16H15ClF3N3O2
Molecular Weight373.76 g/mol
Exact Mass373.08
IUPAC Name7-[(2-chloro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c1Cl
InChIInChI=1S/C16H15ClF3N3O2/c1-25-12-4-2-3-9(13(12)17)7-23-6-5-10-11(8-23)21-15(16(18,19)20)22-14(10)24/h2-4H,5-8H2,1H3,(H,21,22,24)
InChIKeyUSLHJJBBVMLYDZ-UHFFFAOYSA-N
XLogP3.01
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.76
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chloro-3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one
CID 126838279
3-[(2-Chloro-3-methoxyphenyl)methyl]-5,6-dimethylpyrimidin-4-one
CID 132324033
4-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(dimethylamino)-1H-pyrimidin-6-one
CID 136479284
7-[(2,5-Dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863886
7-[(2-Chloro-3,4-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864119
7-[(2-Chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864126
7-[(2-Chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864166
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-3-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864199
7-[(2-Fluoro-3-methoxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864473
2-(4-Chlorophenyl)-7-[(2-fluoro-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864481

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2-chloro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864206) is 7-[(2-chloro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2-chloro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2-chloro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cccc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c1Cl.
What is the InChIKey of 7-[(2-chloro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is USLHJJBBVMLYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O2/c1-25-12-4-2-3-9(13(12)17)7-23-6-5-10-11(8-23)21-15(16(18,19)20)22-14(10)24/h2-4H,5-8H2,1H3,(H,21,22,24).
What are the key properties of 7-[(2-chloro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2-chloro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 373.76 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).