2-[4-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile

C18H22N6O3 — CID 24663868

IUPAC2-[4-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCCCCN1C(=O)C(=O)N(CN2CCN(c3cc(C#N)ccn3)CC2)C1=O
InChIInChI=1S/C18H22N6O3/c1-2-3-6-23-16(25)17(26)24(18(23)27)13-21-7-9-22(10-8-21)15-11-14(12-19)4-5-20-15/h4-5,11H,2-3,6-10,13H2,1H3
InChIKeyRDJSJZLAYFDWRD-UHFFFAOYSA-N
MW370.41 g/mol
LogP0.62
Rot. Bonds6

About 2-[4-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile

2-[4-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 24663868) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-[4-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID24663868
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name2-[4-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCCCCN1C(=O)C(=O)N(CN2CCN(c3cc(C#N)ccn3)CC2)C1=O
InChIInChI=1S/C18H22N6O3/c1-2-3-6-23-16(25)17(26)24(18(23)27)13-21-7-9-22(10-8-21)15-11-14(12-19)4-5-20-15/h4-5,11H,2-3,6-10,13H2,1H3
InChIKeyRDJSJZLAYFDWRD-UHFFFAOYSA-N
XLogP0.62
TPSA100.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 24663868) is 2-[4-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile is CCCCN1C(=O)C(=O)N(CN2CCN(c3cc(C#N)ccn3)CC2)C1=O.
What is the InChIKey of 2-[4-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is RDJSJZLAYFDWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-2-3-6-23-16(25)17(26)24(18(23)27)13-21-7-9-22(10-8-21)15-11-14(12-19)4-5-20-15/h4-5,11H,2-3,6-10,13H2,1H3.
What are the key properties of 2-[4-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 370.41 g/mol, XLogP of 0.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 24663868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).