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

C16H15ClF3N3O2 — CID 135865444

IUPAC7-[(3-chloro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)cc1Cl
InChIInChI=1S/C16H15ClF3N3O2/c1-25-13-3-2-9(6-11(13)17)7-23-5-4-10-12(8-23)21-15(16(18,19)20)22-14(10)24/h2-3,6H,4-5,7-8H2,1H3,(H,21,22,24)
InChIKeyFTQHGIYELKJEGU-UHFFFAOYSA-N
MW373.76 g/mol
LogP3.01
Rot. Bonds3

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

7-[(3-chloro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865444) has the molecular formula C16H15ClF3N3O2 and a molecular weight of 373.76 g/mol. Its IUPAC name is 7-[(3-chloro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-chloro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865444
Molecular FormulaC16H15ClF3N3O2
Molecular Weight373.76 g/mol
Exact Mass373.08
IUPAC Name7-[(3-chloro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)cc1Cl
InChIInChI=1S/C16H15ClF3N3O2/c1-25-13-3-2-9(6-11(13)17)7-23-5-4-10-12(8-23)21-15(16(18,19)20)22-14(10)24/h2-3,6H,4-5,7-8H2,1H3,(H,21,22,24)
InChIKeyFTQHGIYELKJEGU-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

N-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide
CID 137146211
7-[2-(2-Chloro-6-fluorophenyl)acetyl]-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112260
N-[(3-chloro-4-methoxy-phenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717555
7-[2-(3-Chloro-4-methoxyphenyl)acetyl]-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136339004
7-[2-(3-chloro-4-methoxyphenyl)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136652608
[2-chloro-4-(trifluoromethyl)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25097739
1-[[3-Chloro-4-(trifluoromethoxy)phenyl]methyl]-2-iminopyridine-3-carboxamide
CID 59151574
N-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide
CID 137146207
N-[1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide
CID 137302113
N-[1-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide
CID 137302180
2-[5-(3-chloro-4-methoxyphenyl)-6-oxopyrimidin-1-yl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 176389211
[4-(Difluoromethoxy)phenyl]methyl-methyl-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
CID 8709298

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-chloro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865444) is 7-[(3-chloro-4-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-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-chloro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1ccc(CN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)cc1Cl.
What is the InChIKey of 7-[(3-chloro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is FTQHGIYELKJEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O2/c1-25-13-3-2-9(6-11(13)17)7-23-5-4-10-12(8-23)21-15(16(18,19)20)22-14(10)24/h2-3,6H,4-5,7-8H2,1H3,(H,21,22,24).
What are the key properties of 7-[(3-chloro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-chloro-4-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-[(3-chloro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).