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

C16H23N9 — CID 19154189

IUPAC4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
SMILESNc1c(NCCCn2ccnc2)ncnc1NCCCn1ccnc1
InChIInChI=1S/C16H23N9/c17-14-15(20-3-1-7-24-9-5-18-12-24)22-11-23-16(14)21-4-2-8-25-10-6-19-13-25/h5-6,9-13H,1-4,7-8,17H2,(H2,20,21,22,23)
InChIKeyRPDIZYMCSBRNDJ-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.46
Rot. Bonds10

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

4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine (PubChem CID 19154189) has the molecular formula C16H23N9 and a molecular weight of 341.42 g/mol. Its IUPAC name is 4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
PubChem CID19154189
Molecular FormulaC16H23N9
Molecular Weight341.42 g/mol
Exact Mass341.21
IUPAC Name4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
SMILESNc1c(NCCCn2ccnc2)ncnc1NCCCn1ccnc1
InChIInChI=1S/C16H23N9/c17-14-15(20-3-1-7-24-9-5-18-12-24)22-11-23-16(14)21-4-2-8-25-10-6-19-13-25/h5-6,9-13H,1-4,7-8,17H2,(H2,20,21,22,23)
InChIKeyRPDIZYMCSBRNDJ-UHFFFAOYSA-N
XLogP1.46
TPSA111.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-N-hexadecyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19142491
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-(2-chloro-3-pyridinyl)-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19154198
4-N-ethyl-6-N-(3-imidazol-1-ylpropyl)-4-N-phenylpyrimidine-4,5,6-triamine
CID 22539915
4-N-(1,3-benzothiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19146041
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
4-N-(2-imidazol-1-ylethyl)-5-methylpyrimidine-4,6-diamine
CID 80808824
6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 23477420

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine (CID 19154189) is 4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine is Nc1c(NCCCn2ccnc2)ncnc1NCCCn1ccnc1.
What is the InChIKey of 4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine?
The InChIKey is RPDIZYMCSBRNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N9/c17-14-15(20-3-1-7-24-9-5-18-12-24)22-11-23-16(14)21-4-2-8-25-10-6-19-13-25/h5-6,9-13H,1-4,7-8,17H2,(H2,20,21,22,23).
What are the key properties of 4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine?
4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine has a molecular weight of 341.42 g/mol, XLogP of 1.46, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19154189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).