2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]acetamide

C23H20FN5O3 — CID 118906492

IUPAC2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]acetamide
SMILESN#Cc1ccc(C2C3=C(CCNC3=O)N(c3cccc(CF)c3)C(=O)N2CC(N)=O)cc1
InChIInChI=1S/C23H20FN5O3/c24-11-15-2-1-3-17(10-15)29-18-8-9-27-22(31)20(18)21(28(23(29)32)13-19(26)30)16-6-4-14(12-25)5-7-16/h1-7,10,21H,8-9,11,13H2,(H2,26,30)(H,27,31)
InChIKeyCMSMAMFZSPJBIS-UHFFFAOYSA-N
MW433.44 g/mol
LogP2.27
Rot. Bonds5

About 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]acetamide

2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]acetamide (PubChem CID 118906492) has the molecular formula C23H20FN5O3 and a molecular weight of 433.44 g/mol. Its IUPAC name is 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]acetamide
PubChem CID118906492
Molecular FormulaC23H20FN5O3
Molecular Weight433.44 g/mol
Exact Mass433.16
IUPAC Name2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]acetamide
SMILESN#Cc1ccc(C2C3=C(CCNC3=O)N(c3cccc(CF)c3)C(=O)N2CC(N)=O)cc1
InChIInChI=1S/C23H20FN5O3/c24-11-15-2-1-3-17(10-15)29-18-8-9-27-22(31)20(18)21(28(23(29)32)13-19(26)30)16-6-4-14(12-25)5-7-16/h1-7,10,21H,8-9,11,13H2,(H2,26,30)(H,27,31)
InChIKeyCMSMAMFZSPJBIS-UHFFFAOYSA-N
XLogP2.27
TPSA119.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-3-yl]acetamide
CID 90327780
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
4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 90327781
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
4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide
CID 118911686
4-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]benzonitrile
CID 118694093
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)-6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide
CID 118694106
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-(2-methoxyethyl)-N-methylacetamide
CID 146676398
4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile
CID 118699889
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 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]acetamide (CID 118906492) is 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]acetamide is N#Cc1ccc(C2C3=C(CCNC3=O)N(c3cccc(CF)c3)C(=O)N2CC(N)=O)cc1.
What is the InChIKey of 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is CMSMAMFZSPJBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3/c24-11-15-2-1-3-17(10-15)29-18-8-9-27-22(31)20(18)21(28(23(29)32)13-19(26)30)16-6-4-14(12-25)5-7-16/h1-7,10,21H,8-9,11,13H2,(H2,26,30)(H,27,31).
What are the key properties of 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]acetamide?
2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 433.44 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 118906492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).