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

C23H21ClF3N3O3 — CID 135865357

IUPAC7-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)cc(Cl)c1OC
InChIInChI=1S/C23H21ClF3N3O3/c1-32-19-10-13(9-17(24)20(19)33-2)11-30-8-7-16-18(12-30)28-21(29-22(16)31)14-3-5-15(6-4-14)23(25,26)27/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,28,29,31)
InChIKeyANAPQKZHBPJYKT-UHFFFAOYSA-N
MW479.89 g/mol
LogP4.68
Rot. Bonds5

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

7-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865357) has the molecular formula C23H21ClF3N3O3 and a molecular weight of 479.89 g/mol. Its IUPAC name is 7-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865357
Molecular FormulaC23H21ClF3N3O3
Molecular Weight479.89 g/mol
Exact Mass479.12
IUPAC Name7-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)cc(Cl)c1OC
InChIInChI=1S/C23H21ClF3N3O3/c1-32-19-10-13(9-17(24)20(19)33-2)11-30-8-7-16-18(12-30)28-21(29-22(16)31)14-3-5-15(6-4-14)23(25,26)27/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,28,29,31)
InChIKeyANAPQKZHBPJYKT-UHFFFAOYSA-N
XLogP4.68
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.89
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-(3,4-dimethoxybenzyl)acetamide
CID 51369005
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
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-[(2,3-Dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863399
2-(4-Chlorophenyl)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863981
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-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864199
7-[(2-Chloro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864206
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-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865357) is 7-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cc(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)cc(Cl)c1OC.
What is the InChIKey of 7-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ANAPQKZHBPJYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O3/c1-32-19-10-13(9-17(24)20(19)33-2)11-30-8-7-16-18(12-30)28-21(29-22(16)31)14-3-5-15(6-4-14)23(25,26)27/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,28,29,31).
What are the key properties of 7-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 479.89 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).