4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]benzonitrile

C19H22N6O2 — CID 55409686

IUPAC4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]benzonitrile
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CNc1ccc(C#N)cc1)n2CC
InChIInChI=1S/C19H22N6O2/c1-3-5-10-25-17-16(18(26)23-19(25)27)24(4-2)15(22-17)12-21-14-8-6-13(11-20)7-9-14/h6-9,21H,3-5,10,12H2,1-2H3,(H,23,26,27)
InChIKeyIJNVMMGONXOSNV-UHFFFAOYSA-N
MW366.43 g/mol
LogP2.19
Rot. Bonds7

About 4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]benzonitrile

4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]benzonitrile (PubChem CID 55409686) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]benzonitrile
PubChem CID55409686
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]benzonitrile
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CNc1ccc(C#N)cc1)n2CC
InChIInChI=1S/C19H22N6O2/c1-3-5-10-25-17-16(18(26)23-19(25)27)24(4-2)15(22-17)12-21-14-8-6-13(11-20)7-9-14/h6-9,21H,3-5,10,12H2,1-2H3,(H,23,26,27)
InChIKeyIJNVMMGONXOSNV-UHFFFAOYSA-N
XLogP2.19
TPSA108.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]benzonitrile with MolForge

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Related Compounds

3-butyl-8-[(2,5-dimethylanilino)methyl]-7-ethylpurine-2,6-dione
CID 51224438
3-butyl-7-ethyl-8-[(5-fluoro-2-methylanilino)methyl]purine-2,6-dione
CID 17463125
4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]-2-chloro-N-(2-methylpropyl)benzamide
CID 52704785
N-[3-[1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]ethyl]phenyl]acetamide
CID 112818547
3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione
CID 51214746
3-butyl-7-ethyl-8-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]purine-2,6-dione
CID 55410867
2-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile
CID 112812839
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
CID 18776681
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate
CID 46606539
3-butyl-7-ethyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione
CID 55410547
methyl 4-[3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoylamino]benzoate
CID 26098092

Frequently Asked Questions

What is the IUPAC name of 4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]benzonitrile?
The IUPAC name of 4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]benzonitrile (CID 55409686) is 4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]benzonitrile?
The canonical SMILES for 4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]benzonitrile is CCCCn1c(=O)[nH]c(=O)c2c1nc(CNc1ccc(C#N)cc1)n2CC.
What is the InChIKey of 4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]benzonitrile?
The InChIKey is IJNVMMGONXOSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-3-5-10-25-17-16(18(26)23-19(25)27)24(4-2)15(22-17)12-21-14-8-6-13(11-20)7-9-14/h6-9,21H,3-5,10,12H2,1-2H3,(H,23,26,27).
What are the key properties of 4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]benzonitrile?
4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]benzonitrile has a molecular weight of 366.43 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]benzonitrile is sourced from PubChem (CID 55409686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).