4-[6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-propanoylbenzonitrile

C25H21F3N4O3 — CID 159738871

IUPAC4-[6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-propanoylbenzonitrile
SMILESCCC(=O)c1cc(C#N)ccc1C1NC(=O)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)N(C)CC2
InChIInChI=1S/C25H21F3N4O3/c1-3-20(33)18-11-14(13-29)7-8-17(18)22-21-19(9-10-31(2)23(21)34)32(24(35)30-22)16-6-4-5-15(12-16)25(26,27)28/h4-8,11-12,22H,3,9-10H2,1-2H3,(H,30,35)
InChIKeyYZJQOHCHPABXDK-UHFFFAOYSA-N
MW482.46 g/mol
LogP4.56
Rot. Bonds4

About 4-[6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-propanoylbenzonitrile

4-[6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-propanoylbenzonitrile (PubChem CID 159738871) has the molecular formula C25H21F3N4O3 and a molecular weight of 482.46 g/mol. Its IUPAC name is 4-[6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-propanoylbenzonitrile.

Molecular Properties

Compound Name4-[6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-propanoylbenzonitrile
PubChem CID159738871
Molecular FormulaC25H21F3N4O3
Molecular Weight482.46 g/mol
Exact Mass482.16
IUPAC Name4-[6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-propanoylbenzonitrile
SMILESCCC(=O)c1cc(C#N)ccc1C1NC(=O)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)N(C)CC2
InChIInChI=1S/C25H21F3N4O3/c1-3-20(33)18-11-14(13-29)7-8-17(18)22-21-19(9-10-31(2)23(21)34)32(24(35)30-22)16-6-4-5-15(12-16)25(26,27)28/h4-8,11-12,22H,3,9-10H2,1-2H3,(H,30,35)
InChIKeyYZJQOHCHPABXDK-UHFFFAOYSA-N
XLogP4.56
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
4-[(4R)-6-[6-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]hexyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile
CID 24831451
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-fluorobenzonitrile
CID 90373607
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile
CID 131636268
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(3-hydroxypropylsulfonyl)benzonitrile
CID 118691267
6-(4-cyano-2-ethylsulfonylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylic acid
CID 58133746
bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;butanedioic acid
CID 24831296
4-[5-(cyclopropanecarbonyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile
CID 59684850
bis(carboxymethyl)-bis[3-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium
CID 42603281
6-[4-cyano-2-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylic acid
CID 159699443
5-cyano-N-methyl-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(pyrazolidin-4-ylmethyl)benzamide
CID 131636184
methyl 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]benzoate
CID 118694067

Frequently Asked Questions

What is the IUPAC name of 4-[6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-propanoylbenzonitrile?
The IUPAC name of 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) is 4-[6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-propanoylbenzonitrile.
What is the SMILES notation for 4-[6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-propanoylbenzonitrile?
The canonical SMILES for 4-[6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-propanoylbenzonitrile is CCC(=O)c1cc(C#N)ccc1C1NC(=O)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)N(C)CC2.
What is the InChIKey of 4-[6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-propanoylbenzonitrile?
The InChIKey is YZJQOHCHPABXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3/c1-3-20(33)18-11-14(13-29)7-8-17(18)22-21-19(9-10-31(2)23(21)34)32(24(35)30-22)16-6-4-5-15(12-16)25(26,27)28/h4-8,11-12,22H,3,9-10H2,1-2H3,(H,30,35).
What are the key properties of 4-[6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-propanoylbenzonitrile?
4-[6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-propanoylbenzonitrile has a molecular weight of 482.46 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-propanoylbenzonitrile is sourced from PubChem (CID 159738871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).