6-N-hexadecyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine

C26H47N7 — CID 19142491

IUPAC6-N-hexadecyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(NCCCn2ccnc2)c1N
InChIInChI=1S/C26H47N7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-29-25-24(27)26(32-22-31-25)30-18-16-20-33-21-19-28-23-33/h19,21-23H,2-18,20,27H2,1H3,(H2,29,30,31,32)
InChIKeyWEZPDKXLCLVLAU-UHFFFAOYSA-N
MW457.71 g/mol
LogP6.65
Rot. Bonds21

About 6-N-hexadecyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine

6-N-hexadecyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine (PubChem CID 19142491) has the molecular formula C26H47N7 and a molecular weight of 457.71 g/mol. Its IUPAC name is 6-N-hexadecyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-hexadecyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
PubChem CID19142491
Molecular FormulaC26H47N7
Molecular Weight457.71 g/mol
Exact Mass457.39
IUPAC Name6-N-hexadecyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(NCCCn2ccnc2)c1N
InChIInChI=1S/C26H47N7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-29-25-24(27)26(32-22-31-25)30-18-16-20-33-21-19-28-23-33/h19,21-23H,2-18,20,27H2,1H3,(H2,29,30,31,32)
InChIKeyWEZPDKXLCLVLAU-UHFFFAOYSA-N
XLogP6.65
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.71
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19154189
6-N-(3-imidazol-1-ylpropyl)-4-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine
CID 19144273
4-N-(3-imidazol-1-ylpropyl)-6-propan-2-yloxypyrimidine-4,5-diamine
CID 19152530
4-N-(3-imidazol-1-ylpropyl)-6-(2-methylpropoxy)pyrimidine-4,5-diamine
CID 82455220
6-N-(3-imidazol-1-ylpropyl)-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5,6-triamine
CID 19154120
4-N-ethyl-6-N-(3-imidazol-1-ylpropyl)-4-N-phenylpyrimidine-4,5,6-triamine
CID 22539915
4-N-(2-chloro-3-pyridinyl)-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19154198
4-N-hexadecyl-6-hydrazinylpyrimidine-4,5-diamine
CID 19142423
5-ethyl-4-N-(2-imidazol-1-ylethyl)-6-N-propylpyrimidine-4,6-diamine
CID 80809603
5-amino-4-(4-imidazol-1-ylbutylamino)-1H-pyrimidin-6-one
CID 136975184
N-(3-imidazol-1-ylpropyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110431937
1-ethyl-N-(3-imidazol-1-ylpropyl)-3-methylpyrazolo[4,5-d]pyrimidin-7-amine
CID 56730368

Frequently Asked Questions

What is the IUPAC name of 6-N-hexadecyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-hexadecyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine (CID 19142491) is 6-N-hexadecyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-hexadecyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-hexadecyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine is CCCCCCCCCCCCCCCCNc1ncnc(NCCCn2ccnc2)c1N.
What is the InChIKey of 6-N-hexadecyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine?
The InChIKey is WEZPDKXLCLVLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-29-25-24(27)26(32-22-31-25)30-18-16-20-33-21-19-28-23-33/h19,21-23H,2-18,20,27H2,1H3,(H2,29,30,31,32).
What are the key properties of 6-N-hexadecyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine?
6-N-hexadecyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine has a molecular weight of 457.71 g/mol, XLogP of 6.65, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-hexadecyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19142491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).