2-(4-imidazol-1-ylbutylamino)-6-methylpyrimidine-4-carbonitrile

C13H16N6 — CID 107544221

IUPAC2-(4-imidazol-1-ylbutylamino)-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(NCCCCn2ccnc2)n1
InChIInChI=1S/C13H16N6/c1-11-8-12(9-14)18-13(17-11)16-4-2-3-6-19-7-5-15-10-19/h5,7-8,10H,2-4,6H2,1H3,(H,16,17,18)
InChIKeyFBCXAGKQIWSGME-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.75
Rot. Bonds6

About 2-(4-imidazol-1-ylbutylamino)-6-methylpyrimidine-4-carbonitrile

2-(4-imidazol-1-ylbutylamino)-6-methylpyrimidine-4-carbonitrile (PubChem CID 107544221) has the molecular formula C13H16N6 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-(4-imidazol-1-ylbutylamino)-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(4-imidazol-1-ylbutylamino)-6-methylpyrimidine-4-carbonitrile
PubChem CID107544221
Molecular FormulaC13H16N6
Molecular Weight256.31 g/mol
Exact Mass256.14
IUPAC Name2-(4-imidazol-1-ylbutylamino)-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(NCCCCn2ccnc2)n1
InChIInChI=1S/C13H16N6/c1-11-8-12(9-14)18-13(17-11)16-4-2-3-6-19-7-5-15-10-19/h5,7-8,10H,2-4,6H2,1H3,(H,16,17,18)
InChIKeyFBCXAGKQIWSGME-UHFFFAOYSA-N
XLogP1.75
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.75
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

2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carbonitrile
CID 107543580
2-(hexylamino)-6-methylpyrimidine-4-carbonitrile
CID 107544597
N-(3-imidazol-1-ylpropyl)-4-methylpyrimidin-2-amine
CID 62960707
4,6-dichloro-N-(4-imidazol-1-ylbutyl)-1,3,5-triazin-2-amine
CID 55124703
2-(3-methoxypropylamino)-6-methylpyrimidine-4-carbonitrile
CID 110383439
6-methyl-2-(3-morpholin-4-ylpropylamino)pyrimidine-4-carbonitrile
CID 107543599
4-(3-imidazol-1-ylpropylamino)pyridine-2-carbonitrile
CID 62924993
6-methyl-2-(3-propoxypropylamino)pyrimidine-4-carbonitrile
CID 107545023
N-(4-imidazol-1-ylbutyl)-4-methoxypyrimidin-2-amine
CID 112551949
N-(4-imidazol-1-ylbutyl)-3,6-dimethylpyrazin-2-amine
CID 65416898
N-(3-imidazol-1-ylpropyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
CID 666095
1-cyclopropyl-N-(4-imidazol-1-ylbutyl)-4-methylimidazol-2-amine
CID 106565967

Frequently Asked Questions

What is the IUPAC name of 2-(4-imidazol-1-ylbutylamino)-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-(4-imidazol-1-ylbutylamino)-6-methylpyrimidine-4-carbonitrile (CID 107544221) is 2-(4-imidazol-1-ylbutylamino)-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(4-imidazol-1-ylbutylamino)-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-(4-imidazol-1-ylbutylamino)-6-methylpyrimidine-4-carbonitrile is Cc1cc(C#N)nc(NCCCCn2ccnc2)n1.
What is the InChIKey of 2-(4-imidazol-1-ylbutylamino)-6-methylpyrimidine-4-carbonitrile?
The InChIKey is FBCXAGKQIWSGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6/c1-11-8-12(9-14)18-13(17-11)16-4-2-3-6-19-7-5-15-10-19/h5,7-8,10H,2-4,6H2,1H3,(H,16,17,18).
What are the key properties of 2-(4-imidazol-1-ylbutylamino)-6-methylpyrimidine-4-carbonitrile?
2-(4-imidazol-1-ylbutylamino)-6-methylpyrimidine-4-carbonitrile has a molecular weight of 256.31 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-imidazol-1-ylbutylamino)-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 107544221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).