2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carbonitrile

C11H12N6 — CID 107543580

IUPAC2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(NCCCn2ccnc2)n1
InChIInChI=1S/C11H12N6/c12-8-10-2-4-15-11(16-10)14-3-1-6-17-7-5-13-9-17/h2,4-5,7,9H,1,3,6H2,(H,14,15,16)
InChIKeyOECOXKPMYYFAQL-UHFFFAOYSA-N
MW228.26 g/mol
LogP1.05
Rot. Bonds5

About 2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carbonitrile

2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carbonitrile (PubChem CID 107543580) has the molecular formula C11H12N6 and a molecular weight of 228.26 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carbonitrile
PubChem CID107543580
Molecular FormulaC11H12N6
Molecular Weight228.26 g/mol
Exact Mass228.11
IUPAC Name2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(NCCCn2ccnc2)n1
InChIInChI=1S/C11H12N6/c12-8-10-2-4-15-11(16-10)14-3-1-6-17-7-5-13-9-17/h2,4-5,7,9H,1,3,6H2,(H,14,15,16)
InChIKeyOECOXKPMYYFAQL-UHFFFAOYSA-N
XLogP1.05
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-imidazol-1-ylpropyl)-4-methylpyrimidin-2-amine
CID 62960707
4-(3-imidazol-1-ylpropylamino)pyridine-2-carbonitrile
CID 62924993
2-(4-imidazol-1-ylbutylamino)-6-methylpyrimidine-4-carbonitrile
CID 107544221
2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carboxylic acid
CID 107553286
N-(4-imidazol-1-ylbutyl)-4-methoxypyrimidin-2-amine
CID 112551949
2-(6-hydroxyhexylamino)pyrimidine-4-carbonitrile
CID 107848947
6-(3-imidazol-1-ylpropylamino)pyridine-3-carbonitrile
CID 28880579
5-(2-imidazol-1-ylethylamino)pyridine-2-carbonitrile
CID 115487555
5-[(4-cyanopyrimidin-2-yl)amino]pentanoic acid
CID 107542986
6-bromo-N-(3-imidazol-1-ylpropyl)quinazolin-2-amine
CID 172881986
2-(3-methylbutylamino)pyrimidine-4-carbonitrile
CID 107543385
N-(3-imidazol-1-ylpropyl)-4-(3-nitrophenyl)pyrimidin-2-amine
CID 46227556

Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carbonitrile?
The IUPAC name of 2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carbonitrile (CID 107543580) is 2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carbonitrile is N#Cc1ccnc(NCCCn2ccnc2)n1.
What is the InChIKey of 2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carbonitrile?
The InChIKey is OECOXKPMYYFAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6/c12-8-10-2-4-15-11(16-10)14-3-1-6-17-7-5-13-9-17/h2,4-5,7,9H,1,3,6H2,(H,14,15,16).
What are the key properties of 2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carbonitrile?
2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carbonitrile has a molecular weight of 228.26 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carbonitrile is sourced from PubChem (CID 107543580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).