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

C22H18F2N4O2 — CID 118694093

IUPAC4-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]benzonitrile
SMILESCN1C(=O)N(c2cccc(C(F)F)c2)C2=C(C(=O)NCC2)C1c1ccc(C#N)cc1
InChIInChI=1S/C22H18F2N4O2/c1-27-19(14-7-5-13(12-25)6-8-14)18-17(9-10-26-21(18)29)28(22(27)30)16-4-2-3-15(11-16)20(23)24/h2-8,11,19-20H,9-10H2,1H3,(H,26,29)
InChIKeyGYVOKRNVVTVBPB-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.88
Rot. Bonds3

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

4-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]benzonitrile (PubChem CID 118694093) has the molecular formula C22H18F2N4O2 and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]benzonitrile
PubChem CID118694093
Molecular FormulaC22H18F2N4O2
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name4-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]benzonitrile
SMILESCN1C(=O)N(c2cccc(C(F)F)c2)C2=C(C(=O)NCC2)C1c1ccc(C#N)cc1
InChIInChI=1S/C22H18F2N4O2/c1-27-19(14-7-5-13(12-25)6-8-14)18-17(9-10-26-21(18)29)28(22(27)30)16-4-2-3-15(11-16)20(23)24/h2-8,11,19-20H,9-10H2,1H3,(H,26,29)
InChIKeyGYVOKRNVVTVBPB-UHFFFAOYSA-N
XLogP3.88
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]benzonitrile
CID 118694070
5-cyano-2-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzenesulfinate
CID 118697725
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
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
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
4-[(4S)-1-[3-(difluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfonylbenzonitrile
CID 86270781
[5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]phenyl]boronic acid
CID 140700115
4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-[(oxan-4-ylamino)methyl]benzonitrile
CID 118692137
4-[3-butyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile;4-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-methylbenzonitrile;4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile;3-methyl-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 158781034
3-(furan-3-yl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 118692163
3-(bromomethyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile;4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-[(oxan-4-ylamino)methyl]benzonitrile
CID 118695651
4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-pyrimidin-4-ylbenzonitrile
CID 118692136

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]benzonitrile (CID 118694093) is 4-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]benzonitrile is CN1C(=O)N(c2cccc(C(F)F)c2)C2=C(C(=O)NCC2)C1c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]benzonitrile?
The InChIKey is GYVOKRNVVTVBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2/c1-27-19(14-7-5-13(12-25)6-8-14)18-17(9-10-26-21(18)29)28(22(27)30)16-4-2-3-15(11-16)20(23)24/h2-8,11,19-20H,9-10H2,1H3,(H,26,29).
What are the key properties of 4-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]benzonitrile?
4-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 408.41 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118694093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).