2-(4-chlorophenyl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C21H17ClF3N3O2 — CID 135864900

IUPAC2-(4-chlorophenyl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CCN(Cc1ccccc1OC(F)(F)F)C2
InChIInChI=1S/C21H17ClF3N3O2/c22-15-7-5-13(6-8-15)19-26-17-12-28(10-9-16(17)20(29)27-19)11-14-3-1-2-4-18(14)30-21(23,24)25/h1-8H,9-12H2,(H,26,27,29)
InChIKeyDEXTWFJLTYEKPC-UHFFFAOYSA-N
MW435.83 g/mol
LogP4.55
Rot. Bonds4

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

2-(4-chlorophenyl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864900) has the molecular formula C21H17ClF3N3O2 and a molecular weight of 435.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864900
Molecular FormulaC21H17ClF3N3O2
Molecular Weight435.83 g/mol
Exact Mass435.10
IUPAC Name2-(4-chlorophenyl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CCN(Cc1ccccc1OC(F)(F)F)C2
InChIInChI=1S/C21H17ClF3N3O2/c22-15-7-5-13(6-8-15)19-26-17-12-28(10-9-16(17)20(29)27-19)11-14-3-1-2-4-18(14)30-21(23,24)25/h1-8H,9-12H2,(H,26,27,29)
InChIKeyDEXTWFJLTYEKPC-UHFFFAOYSA-N
XLogP4.55
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.83
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-(4-Chlorophenyl)-5-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-6-methyl-3,4-dihydropyrimidin-4-one
CID 91912065
7-(4-Chloro-2-methoxybenzoyl)-2-(4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136666820
2-(4-Chlorophenyl)-7-fluoro-3H,4H,5H-chromeno[2,3-D]pyrimidin-4-one
CID 22516116
2-(4-(4-chlorophenyl)-6-oxopyrimidin-1(6H)-yl)-N-(2-(trifluoromethoxy)benzyl)acetamide
CID 49675567
2-[(4S)-2-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]-5-oxo-4H-imidazol-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 67679555
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223707
1-[[2-(3-Chlorophenoxy)phenyl]methyl]-2-hydroxy-6-phenyl-3-(trifluoromethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one
CID 175057191
1-[[2-(4-Chlorophenoxy)phenyl]methyl]-2-hydroxy-6-phenyl-3-(trifluoromethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one
CID 175061126
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861955
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861966
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861968

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(4-chlorophenyl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864900) is 2-(4-chlorophenyl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CCN(Cc1ccccc1OC(F)(F)F)C2.
What is the InChIKey of 2-(4-chlorophenyl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is DEXTWFJLTYEKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2/c22-15-7-5-13(6-8-15)19-26-17-12-28(10-9-16(17)20(29)27-19)11-14-3-1-2-4-18(14)30-21(23,24)25/h1-8H,9-12H2,(H,26,27,29).
What are the key properties of 2-(4-chlorophenyl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-(4-chlorophenyl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 435.83 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).