6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine

C12H18N6 — CID 80753525

IUPAC6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine
SMILESCCNc1cc(NCCCn2ccnc2)ncn1
InChIInChI=1S/C12H18N6/c1-2-14-11-8-12(17-9-16-11)15-4-3-6-18-7-5-13-10-18/h5,7-10H,2-4,6H2,1H3,(H2,14,15,16,17)
InChIKeyVELJXBWMPITKHG-UHFFFAOYSA-N
MW246.32 g/mol
LogP1.61
Rot. Bonds7

About 6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine

6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine (PubChem CID 80753525) has the molecular formula C12H18N6 and a molecular weight of 246.32 g/mol. Its IUPAC name is 6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine
PubChem CID80753525
Molecular FormulaC12H18N6
Molecular Weight246.32 g/mol
Exact Mass246.16
IUPAC Name6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine
SMILESCCNc1cc(NCCCn2ccnc2)ncn1
InChIInChI=1S/C12H18N6/c1-2-14-11-8-12(17-9-16-11)15-4-3-6-18-7-5-13-10-18/h5,7-10H,2-4,6H2,1H3,(H2,14,15,16,17)
InChIKeyVELJXBWMPITKHG-UHFFFAOYSA-N
XLogP1.61
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 51.61
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

N-(3-imidazol-1-ylpropyl)-6-methylpyrimidin-4-amine
CID 61225498
6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80753527
4-N-(3-imidazol-1-ylpropyl)-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80753606
4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19154189
N-(3-imidazol-1-ylpropyl)-1-methylpyrazol-3-amine
CID 79778766
6-N-hexadecyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19142491
N-(3-imidazol-1-ylpropyl)-5-methylpyridazin-3-amine
CID 106549494
N-(3-imidazol-1-ylpropyl)-1-methylimidazol-2-amine
CID 62132911
6-N-ethyl-4-N-(2-imidazol-1-ylethyl)-5-methylpyrimidine-4,6-diamine
CID 80809043
N-(3-imidazol-1-ylpropyl)-6-methylpyridazin-3-amine
CID 61313104
5-(ethylamino)-N-(3-imidazol-1-ylpropyl)pyrazine-2-carboxamide
CID 107374403
N-(3-imidazol-1-ylpropyl)-4-methyl-5-nitropyridin-2-amine
CID 79173030

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine (CID 80753525) is 6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine is CCNc1cc(NCCCn2ccnc2)ncn1.
What is the InChIKey of 6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine?
The InChIKey is VELJXBWMPITKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6/c1-2-14-11-8-12(17-9-16-11)15-4-3-6-18-7-5-13-10-18/h5,7-10H,2-4,6H2,1H3,(H2,14,15,16,17).
What are the key properties of 6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine?
6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine has a molecular weight of 246.32 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 80753525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).