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

C16H15ClF3N3O3 — CID 135865404

IUPAC7-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)cc(Cl)c1O
InChIInChI=1S/C16H15ClF3N3O3/c1-26-12-5-8(4-10(17)13(12)24)6-23-3-2-9-11(7-23)21-15(16(18,19)20)22-14(9)25/h4-5,24H,2-3,6-7H2,1H3,(H,21,22,25)
InChIKeyRHGWABHQUOBRGG-UHFFFAOYSA-N
MW389.76 g/mol
LogP2.71
Rot. Bonds3

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

7-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865404) has the molecular formula C16H15ClF3N3O3 and a molecular weight of 389.76 g/mol. Its IUPAC name is 7-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865404
Molecular FormulaC16H15ClF3N3O3
Molecular Weight389.76 g/mol
Exact Mass389.08
IUPAC Name7-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)cc(Cl)c1O
InChIInChI=1S/C16H15ClF3N3O3/c1-26-12-5-8(4-10(17)13(12)24)6-23-3-2-9-11(7-23)21-15(16(18,19)20)22-14(9)25/h4-5,24H,2-3,6-7H2,1H3,(H,21,22,25)
InChIKeyRHGWABHQUOBRGG-UHFFFAOYSA-N
XLogP2.71
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.76
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 145876163
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-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864159
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-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864206
7-[(3,4-Dihydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865045
7-[(3-Hydroxy-4,5-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865085
7-[(3,4-Dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865104
7-[(3-Chloro-4,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865357
7-[(3-Chloro-4,5-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865364
7-[(3-Chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865397

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865404) is 7-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)cc(Cl)c1O.
What is the InChIKey of 7-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is RHGWABHQUOBRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O3/c1-26-12-5-8(4-10(17)13(12)24)6-23-3-2-9-11(7-23)21-15(16(18,19)20)22-14(9)25/h4-5,24H,2-3,6-7H2,1H3,(H,21,22,25).
What are the key properties of 7-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 389.76 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).