4-N-(3-imidazol-1-ylpropyl)-6-N,2-dimethylpyrimidine-4,6-diamine

C12H18N6 — CID 80753606

IUPAC4-N-(3-imidazol-1-ylpropyl)-6-N,2-dimethylpyrimidine-4,6-diamine
SMILESCNc1cc(NCCCn2ccnc2)nc(C)n1
InChIInChI=1S/C12H18N6/c1-10-16-11(13-2)8-12(17-10)15-4-3-6-18-7-5-14-9-18/h5,7-9H,3-4,6H2,1-2H3,(H2,13,15,16,17)
InChIKeyOELOORLTURKZIB-UHFFFAOYSA-N
MW246.32 g/mol
LogP1.53
Rot. Bonds6

About 4-N-(3-imidazol-1-ylpropyl)-6-N,2-dimethylpyrimidine-4,6-diamine

4-N-(3-imidazol-1-ylpropyl)-6-N,2-dimethylpyrimidine-4,6-diamine (PubChem CID 80753606) has the molecular formula C12H18N6 and a molecular weight of 246.32 g/mol. Its IUPAC name is 4-N-(3-imidazol-1-ylpropyl)-6-N,2-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-imidazol-1-ylpropyl)-6-N,2-dimethylpyrimidine-4,6-diamine
PubChem CID80753606
Molecular FormulaC12H18N6
Molecular Weight246.32 g/mol
Exact Mass246.16
IUPAC Name4-N-(3-imidazol-1-ylpropyl)-6-N,2-dimethylpyrimidine-4,6-diamine
SMILESCNc1cc(NCCCn2ccnc2)nc(C)n1
InChIInChI=1S/C12H18N6/c1-10-16-11(13-2)8-12(17-10)15-4-3-6-18-7-5-14-9-18/h5,7-9H,3-4,6H2,1-2H3,(H2,13,15,16,17)
InChIKeyOELOORLTURKZIB-UHFFFAOYSA-N
XLogP1.53
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80753527
6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine
CID 80753525
N-(3-imidazol-1-ylpropyl)-6-methylpyrimidin-4-amine
CID 61225498
N-(3-imidazol-1-ylpropyl)-5-methylpyridazin-3-amine
CID 106549494
N-(3-imidazol-1-ylpropyl)-1-methylpyrazol-3-amine
CID 79778766
N-(3-imidazol-1-ylpropyl)-6-methylpyridazin-3-amine
CID 61313104
N-(3-imidazol-1-ylpropyl)-5-methyl-1,6-naphthyridin-2-amine
CID 154338498
N-(3-imidazol-1-ylpropyl)-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine
CID 35475062
4-(3-imidazol-1-ylpropylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136973860
N-(3-imidazol-1-ylpropyl)-1-methylimidazol-2-amine
CID 62132911
N-(3-imidazol-1-ylpropyl)-4-methylpyrimidin-2-amine
CID 62960707
4-N-(2-imidazol-1-ylethyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine
CID 80809045

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-imidazol-1-ylpropyl)-6-N,2-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-imidazol-1-ylpropyl)-6-N,2-dimethylpyrimidine-4,6-diamine (CID 80753606) is 4-N-(3-imidazol-1-ylpropyl)-6-N,2-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-imidazol-1-ylpropyl)-6-N,2-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-imidazol-1-ylpropyl)-6-N,2-dimethylpyrimidine-4,6-diamine is CNc1cc(NCCCn2ccnc2)nc(C)n1.
What is the InChIKey of 4-N-(3-imidazol-1-ylpropyl)-6-N,2-dimethylpyrimidine-4,6-diamine?
The InChIKey is OELOORLTURKZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6/c1-10-16-11(13-2)8-12(17-10)15-4-3-6-18-7-5-14-9-18/h5,7-9H,3-4,6H2,1-2H3,(H2,13,15,16,17).
What are the key properties of 4-N-(3-imidazol-1-ylpropyl)-6-N,2-dimethylpyrimidine-4,6-diamine?
4-N-(3-imidazol-1-ylpropyl)-6-N,2-dimethylpyrimidine-4,6-diamine has a molecular weight of 246.32 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-imidazol-1-ylpropyl)-6-N,2-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 80753606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).