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

C22H19ClF3N3O2 — CID 135865437

IUPAC7-[(3-chloro-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)cc1Cl
InChIInChI=1S/C22H19ClF3N3O2/c1-31-19-7-2-13(10-17(19)23)11-29-9-8-16-18(12-29)27-20(28-21(16)30)14-3-5-15(6-4-14)22(24,25)26/h2-7,10H,8-9,11-12H2,1H3,(H,27,28,30)
InChIKeyPZCXFMRHLRZRGB-UHFFFAOYSA-N
MW449.86 g/mol
LogP4.68
Rot. Bonds4

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

7-[(3-chloro-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865437) has the molecular formula C22H19ClF3N3O2 and a molecular weight of 449.86 g/mol. Its IUPAC name is 7-[(3-chloro-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-chloro-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865437
Molecular FormulaC22H19ClF3N3O2
Molecular Weight449.86 g/mol
Exact Mass449.11
IUPAC Name7-[(3-chloro-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)cc1Cl
InChIInChI=1S/C22H19ClF3N3O2/c1-31-19-7-2-13(10-17(19)23)11-29-9-8-16-18(12-29)27-20(28-21(16)30)14-3-5-15(6-4-14)22(24,25)26/h2-7,10H,8-9,11-12H2,1H3,(H,27,28,30)
InChIKeyPZCXFMRHLRZRGB-UHFFFAOYSA-N
XLogP4.68
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-Chlorophenyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-3,4-dihydropyrimidin-4-one
CID 91912084
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
7-[2-(2-chloro-4-methoxyphenyl)acetyl]-2-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136112268
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-chlorobenzoyl)-2-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136339007
[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-[[4-(2-Chlorophenoxy)phenyl]methyl]-2-hydroxy-6-phenyl-3-(trifluoromethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one
CID 175063242
N-(3-chloro-4-fluorobenzyl)-2-[2-(4-methoxyphenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 51370640
7-[(2,6-Difluoro-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863979
2-(4-Chlorophenyl)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863981
7-[(2,6-Difluoro-4-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863987
7-[(2,6-Difluoro-4-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863992

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-chloro-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865437) is 7-[(3-chloro-4-methoxyphenyl)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-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-chloro-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1ccc(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)cc1Cl.
What is the InChIKey of 7-[(3-chloro-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is PZCXFMRHLRZRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O2/c1-31-19-7-2-13(10-17(19)23)11-29-9-8-16-18(12-29)27-20(28-21(16)30)14-3-5-15(6-4-14)22(24,25)26/h2-7,10H,8-9,11-12H2,1H3,(H,27,28,30).
What are the key properties of 7-[(3-chloro-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-chloro-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 449.86 g/mol, XLogP of 4.68, 4 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-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).