4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-pyrimidin-4-ylbenzonitrile

C26H18F3N5O2 — CID 118692136

IUPAC4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-pyrimidin-4-ylbenzonitrile
SMILESCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1-c1ccncn1
InChIInChI=1S/C26H18F3N5O2/c1-33-24(18-6-5-15(13-30)11-19(18)20-9-10-31-14-32-20)23-21(7-8-22(23)35)34(25(33)36)17-4-2-3-16(12-17)26(27,28)29/h2-6,9-12,14,24H,7-8H2,1H3
InChIKeyKVWLCPVAPWTWTQ-UHFFFAOYSA-N
MW489.46 g/mol
LogP5.26
Rot. Bonds3

About 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-pyrimidin-4-ylbenzonitrile

4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-pyrimidin-4-ylbenzonitrile (PubChem CID 118692136) has the molecular formula C26H18F3N5O2 and a molecular weight of 489.46 g/mol. Its IUPAC name is 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-pyrimidin-4-ylbenzonitrile.

Molecular Properties

Compound Name4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-pyrimidin-4-ylbenzonitrile
PubChem CID118692136
Molecular FormulaC26H18F3N5O2
Molecular Weight489.46 g/mol
Exact Mass489.14
IUPAC Name4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-pyrimidin-4-ylbenzonitrile
SMILESCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1-c1ccncn1
InChIInChI=1S/C26H18F3N5O2/c1-33-24(18-6-5-15(13-30)11-19(18)20-9-10-31-14-32-20)23-21(7-8-22(23)35)34(25(33)36)17-4-2-3-16(12-17)26(27,28)29/h2-6,9-12,14,24H,7-8H2,1H3
InChIKeyKVWLCPVAPWTWTQ-UHFFFAOYSA-N
XLogP5.26
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(5-methyl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 118692139
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
[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
3-ethylsulfonyl-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 118697681
3-(3,3-dimethylbutyl)-4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 160588605
4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]-3-methylsulfinylbenzonitrile
CID 118692895
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-[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-[(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
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]-N-(1,2-oxazol-4-ylmethyl)benzamide
CID 131636169

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-pyrimidin-4-ylbenzonitrile?
The IUPAC name of 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) is 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-pyrimidin-4-ylbenzonitrile.
What is the SMILES notation for 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-pyrimidin-4-ylbenzonitrile?
The canonical SMILES for 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-pyrimidin-4-ylbenzonitrile is CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1-c1ccncn1.
What is the InChIKey of 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-pyrimidin-4-ylbenzonitrile?
The InChIKey is KVWLCPVAPWTWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N5O2/c1-33-24(18-6-5-15(13-30)11-19(18)20-9-10-31-14-32-20)23-21(7-8-22(23)35)34(25(33)36)17-4-2-3-16(12-17)26(27,28)29/h2-6,9-12,14,24H,7-8H2,1H3.
What are the key properties of 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-pyrimidin-4-ylbenzonitrile?
4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-pyrimidin-4-ylbenzonitrile has a molecular weight of 489.46 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-pyrimidin-4-ylbenzonitrile is sourced from PubChem (CID 118692136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).