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

C24H19F3N4O4 — CID 118694067

IUPACmethyl 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1cc(C#N)ccc1C1C2=C(CCNC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C
InChIInChI=1S/C24H19F3N4O4/c1-30-20(16-7-6-13(12-28)10-17(16)22(33)35-2)19-18(8-9-29-21(19)32)31(23(30)34)15-5-3-4-14(11-15)24(25,26)27/h3-7,10-11,20H,8-9H2,1-2H3,(H,29,32)
InChIKeyKIBQAUVMKMMWFS-UHFFFAOYSA-N
MW484.43 g/mol
LogP3.75
Rot. Bonds3

About 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

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 (PubChem CID 118694067) has the molecular formula C24H19F3N4O4 and a molecular weight of 484.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]benzoate
PubChem CID118694067
Molecular FormulaC24H19F3N4O4
Molecular Weight484.43 g/mol
Exact Mass484.14
IUPAC Namemethyl 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1cc(C#N)ccc1C1C2=C(CCNC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C
InChIInChI=1S/C24H19F3N4O4/c1-30-20(16-7-6-13(12-28)10-17(16)22(33)35-2)19-18(8-9-29-21(19)32)31(23(30)34)15-5-3-4-14(11-15)24(25,26)27/h3-7,10-11,20H,8-9H2,1-2H3,(H,29,32)
InChIKeyKIBQAUVMKMMWFS-UHFFFAOYSA-N
XLogP3.75
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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
4-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-bromobenzonitrile;methyl 2-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanobenzoate
CID 118693645
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
[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
5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-4-ylmethyl)benzamide
CID 131636169
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 131636226
5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-[(1-methylimidazol-4-yl)methyl]benzamide
CID 131636181
4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]-3-methylsulfinylbenzonitrile
CID 118692895
4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-pyridin-3-ylbenzonitrile
CID 131636251
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
3-ethylsulfonyl-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 118697681
4-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]benzonitrile
CID 118694093

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc(C#N)ccc1C1C2=C(CCNC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C.
What is the InChIKey of 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?
The InChIKey is KIBQAUVMKMMWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O4/c1-30-20(16-7-6-13(12-28)10-17(16)22(33)35-2)19-18(8-9-29-21(19)32)31(23(30)34)15-5-3-4-14(11-15)24(25,26)27/h3-7,10-11,20H,8-9H2,1-2H3,(H,29,32).
What are the key properties of 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?
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 has a molecular weight of 484.43 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118694067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).