4-[(2Z)-2-[3-[1-ethyl-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]prop-2-ynylidene]hydrazinyl]benzonitrile

C24H18F3N5O2 — CID 90197137

IUPAC4-[(2Z)-2-[3-[1-ethyl-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]prop-2-ynylidene]hydrazinyl]benzonitrile
SMILESCCn1c(=O)c(C#C/C=N\Nc2ccc(C#N)cc2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C24H18F3N5O2/c1-3-31-22(33)21(8-5-13-29-30-19-11-9-17(15-28)10-12-19)16(2)32(23(31)34)20-7-4-6-18(14-20)24(25,26)27/h4,6-7,9-14,30H,3H2,1-2H3/b29-13-
InChIKeyPMMIZWAWTXPUHZ-DBFSUHOCSA-N
MW465.44 g/mol
LogP3.67
Rot. Bonds4

About 4-[(2Z)-2-[3-[1-ethyl-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]prop-2-ynylidene]hydrazinyl]benzonitrile

4-[(2Z)-2-[3-[1-ethyl-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]prop-2-ynylidene]hydrazinyl]benzonitrile (PubChem CID 90197137) has the molecular formula C24H18F3N5O2 and a molecular weight of 465.44 g/mol. Its IUPAC name is 4-[(2Z)-2-[3-[1-ethyl-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]prop-2-ynylidene]hydrazinyl]benzonitrile.

Molecular Properties

Compound Name4-[(2Z)-2-[3-[1-ethyl-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]prop-2-ynylidene]hydrazinyl]benzonitrile
PubChem CID90197137
Molecular FormulaC24H18F3N5O2
Molecular Weight465.44 g/mol
Exact Mass465.14
IUPAC Name4-[(2Z)-2-[3-[1-ethyl-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]prop-2-ynylidene]hydrazinyl]benzonitrile
SMILESCCn1c(=O)c(C#C/C=N\Nc2ccc(C#N)cc2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C24H18F3N5O2/c1-3-31-22(33)21(8-5-13-29-30-19-11-9-17(15-28)10-12-19)16(2)32(23(31)34)20-7-4-6-18(14-20)24(25,26)27/h4,6-7,9-14,30H,3H2,1-2H3/b29-13-
InChIKeyPMMIZWAWTXPUHZ-DBFSUHOCSA-N
XLogP3.67
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-[3-ethyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile
CID 150418606
3-ethyl-6-methyl-5-nitro-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 90251667
3-ethyl-5-(4-methoxy-2-oxobutyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 162110456
4-[4-chloro-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]benzonitrile
CID 71514331
ethyl 5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxylate
CID 121393702
2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 121393725
2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 126010798
methyl 6-[3-[(4-cyanophenyl)diazenyl]prop-1-ynyl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate
CID 91588993
6-[2-(4-cyanophenyl)pyrazol-3-yl]-N-ethyl-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 24890141
4-[5-[4-ethyl-1-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-methylpyrazol-1-yl]benzonitrile
CID 90198013
4-[3-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-pyridinyl]benzonitrile
CID 90197065
3-amino-2-[N-(4-cyanophenyl)-C-[4-methyl-2,6-dioxo-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbonimidoyl]prop-2-enamide
CID 144521680

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-[3-[1-ethyl-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]prop-2-ynylidene]hydrazinyl]benzonitrile?
The IUPAC name of 4-[(2Z)-2-[3-[1-ethyl-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]prop-2-ynylidene]hydrazinyl]benzonitrile (CID 90197137) is 4-[(2Z)-2-[3-[1-ethyl-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]prop-2-ynylidene]hydrazinyl]benzonitrile.
What is the SMILES notation for 4-[(2Z)-2-[3-[1-ethyl-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]prop-2-ynylidene]hydrazinyl]benzonitrile?
The canonical SMILES for 4-[(2Z)-2-[3-[1-ethyl-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]prop-2-ynylidene]hydrazinyl]benzonitrile is CCn1c(=O)c(C#C/C=N\Nc2ccc(C#N)cc2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 4-[(2Z)-2-[3-[1-ethyl-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]prop-2-ynylidene]hydrazinyl]benzonitrile?
The InChIKey is PMMIZWAWTXPUHZ-DBFSUHOCSA-N. The full InChI is InChI=1S/C24H18F3N5O2/c1-3-31-22(33)21(8-5-13-29-30-19-11-9-17(15-28)10-12-19)16(2)32(23(31)34)20-7-4-6-18(14-20)24(25,26)27/h4,6-7,9-14,30H,3H2,1-2H3/b29-13-.
What are the key properties of 4-[(2Z)-2-[3-[1-ethyl-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]prop-2-ynylidene]hydrazinyl]benzonitrile?
4-[(2Z)-2-[3-[1-ethyl-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]prop-2-ynylidene]hydrazinyl]benzonitrile has a molecular weight of 465.44 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-[3-[1-ethyl-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]prop-2-ynylidene]hydrazinyl]benzonitrile is sourced from PubChem (CID 90197137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).