4-[4-[3-(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)propylamino]-1-cyanocyclohexyl]benzonitrile

C29H31N5O2 — CID 70296090

IUPAC4-[4-[3-(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)propylamino]-1-cyanocyclohexyl]benzonitrile
SMILESCc1cn(CCCNC2CCC(C#N)(c3ccc(C#N)cc3)CC2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C29H31N5O2/c1-22-19-33(28(36)34(27(22)35)20-24-6-3-2-4-7-24)17-5-16-32-26-12-14-29(21-31,15-13-26)25-10-8-23(18-30)9-11-25/h2-4,6-11,19,26,32H,5,12-17,20H2,1H3
InChIKeyGUZPTOKWGYLICB-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.62
Rot. Bonds8

About 4-[4-[3-(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)propylamino]-1-cyanocyclohexyl]benzonitrile

4-[4-[3-(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)propylamino]-1-cyanocyclohexyl]benzonitrile (PubChem CID 70296090) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-[4-[3-(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)propylamino]-1-cyanocyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)propylamino]-1-cyanocyclohexyl]benzonitrile
PubChem CID70296090
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name4-[4-[3-(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)propylamino]-1-cyanocyclohexyl]benzonitrile
SMILESCc1cn(CCCNC2CCC(C#N)(c3ccc(C#N)cc3)CC2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C29H31N5O2/c1-22-19-33(28(36)34(27(22)35)20-24-6-3-2-4-7-24)17-5-16-32-26-12-14-29(21-31,15-13-26)25-10-8-23(18-30)9-11-25/h2-4,6-11,19,26,32H,5,12-17,20H2,1H3
InChIKeyGUZPTOKWGYLICB-UHFFFAOYSA-N
XLogP3.62
TPSA103.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[3-(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)propylamino]-1-cyanocyclohexyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)propylamino]-1-cyanocyclohexyl]benzonitrile?
The IUPAC name of 4-[4-[3-(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)propylamino]-1-cyanocyclohexyl]benzonitrile (CID 70296090) is 4-[4-[3-(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)propylamino]-1-cyanocyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)propylamino]-1-cyanocyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-[3-(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)propylamino]-1-cyanocyclohexyl]benzonitrile is Cc1cn(CCCNC2CCC(C#N)(c3ccc(C#N)cc3)CC2)c(=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of 4-[4-[3-(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)propylamino]-1-cyanocyclohexyl]benzonitrile?
The InChIKey is GUZPTOKWGYLICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-22-19-33(28(36)34(27(22)35)20-24-6-3-2-4-7-24)17-5-16-32-26-12-14-29(21-31,15-13-26)25-10-8-23(18-30)9-11-25/h2-4,6-11,19,26,32H,5,12-17,20H2,1H3.
What are the key properties of 4-[4-[3-(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)propylamino]-1-cyanocyclohexyl]benzonitrile?
4-[4-[3-(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)propylamino]-1-cyanocyclohexyl]benzonitrile has a molecular weight of 481.60 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)propylamino]-1-cyanocyclohexyl]benzonitrile is sourced from PubChem (CID 70296090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).