2-[4-(4-cyanophenyl)-6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide

C25H22F3N5O3 — CID 118694106

IUPAC2-[4-(4-cyanophenyl)-6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide
SMILESCNC(=O)CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)N(C)CC2)C1c1ccc(C#N)cc1
InChIInChI=1S/C25H22F3N5O3/c1-30-20(34)14-32-22(16-8-6-15(13-29)7-9-16)21-19(10-11-31(2)23(21)35)33(24(32)36)18-5-3-4-17(12-18)25(26,27)28/h3-9,12,22H,10-11,14H2,1-2H3,(H,30,34)
InChIKeyNYFYYQZWVYEWKN-UHFFFAOYSA-N
MW497.48 g/mol
LogP3.42
Rot. Bonds4

About 2-[4-(4-cyanophenyl)-6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide

2-[4-(4-cyanophenyl)-6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide (PubChem CID 118694106) has the molecular formula C25H22F3N5O3 and a molecular weight of 497.48 g/mol. Its IUPAC name is 2-[4-(4-cyanophenyl)-6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(4-cyanophenyl)-6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide
PubChem CID118694106
Molecular FormulaC25H22F3N5O3
Molecular Weight497.48 g/mol
Exact Mass497.17
IUPAC Name2-[4-(4-cyanophenyl)-6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide
SMILESCNC(=O)CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)N(C)CC2)C1c1ccc(C#N)cc1
InChIInChI=1S/C25H22F3N5O3/c1-30-20(34)14-32-22(16-8-6-15(13-29)7-9-16)21-19(10-11-31(2)23(21)35)33(24(32)36)18-5-3-4-17(12-18)25(26,27)28/h3-9,12,22H,10-11,14H2,1-2H3,(H,30,34)
InChIKeyNYFYYQZWVYEWKN-UHFFFAOYSA-N
XLogP3.42
TPSA96.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
CID 90373738
2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-cyclopropyl-N-methylacetamide
CID 146676391
2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide
CID 118906468
bis[2-[[2-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]acetyl]amino]ethyl]-dimethylazanium;hydroiodide
CID 24830503
2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-(2-methoxyethyl)-N-methylacetamide
CID 146676398
4-[6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-propanoylbenzonitrile
CID 159738871
2-[(4R)-4-(4-cyanophenyl)-7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-pyrimido[4,5-d]pyridazin-3-yl]acetamide
CID 58266276
2-[(4R)-5-cyano-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid
CID 68659775
2-[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(4-cyanophenyl)sulfonylacetamide
CID 59411265
(4S)-4-(4-cyanophenyl)-N-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide
CID 90311552
(4S)-4-(4-cyanophenyl)-3-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 68660058
4-[3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile;4-(4-cyanophenyl)-2,5-dioxo-N-propyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
CID 161262110

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanophenyl)-6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide?
The IUPAC name of 2-[4-(4-cyanophenyl)-6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide (CID 118694106) is 2-[4-(4-cyanophenyl)-6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-(4-cyanophenyl)-6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-(4-cyanophenyl)-6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide is CNC(=O)CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)N(C)CC2)C1c1ccc(C#N)cc1.
What is the InChIKey of 2-[4-(4-cyanophenyl)-6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide?
The InChIKey is NYFYYQZWVYEWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3/c1-30-20(34)14-32-22(16-8-6-15(13-29)7-9-16)21-19(10-11-31(2)23(21)35)33(24(32)36)18-5-3-4-17(12-18)25(26,27)28/h3-9,12,22H,10-11,14H2,1-2H3,(H,30,34).
What are the key properties of 2-[4-(4-cyanophenyl)-6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide?
2-[4-(4-cyanophenyl)-6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide has a molecular weight of 497.48 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanophenyl)-6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 118694106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).