4-N-(1,3-benzothiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine

C17H18N8S — CID 19146041

IUPAC4-N-(1,3-benzothiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
SMILESNc1c(NCCCn2ccnc2)ncnc1Nc1nc2ccccc2s1
InChIInChI=1S/C17H18N8S/c18-14-15(20-6-3-8-25-9-7-19-11-25)21-10-22-16(14)24-17-23-12-4-1-2-5-13(12)26-17/h1-2,4-5,7,9-11H,3,6,8,18H2,(H2,20,21,22,23,24)
InChIKeyXHWXYOLWZVJESP-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.11
Rot. Bonds7

About 4-N-(1,3-benzothiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine

4-N-(1,3-benzothiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine (PubChem CID 19146041) has the molecular formula C17H18N8S and a molecular weight of 366.45 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
PubChem CID19146041
Molecular FormulaC17H18N8S
Molecular Weight366.45 g/mol
Exact Mass366.14
IUPAC Name4-N-(1,3-benzothiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
SMILESNc1c(NCCCn2ccnc2)ncnc1Nc1nc2ccccc2s1
InChIInChI=1S/C17H18N8S/c18-14-15(20-6-3-8-25-9-7-19-11-25)21-10-22-16(14)24-17-23-12-4-1-2-5-13(12)26-17/h1-2,4-5,7,9-11H,3,6,8,18H2,(H2,20,21,22,23,24)
InChIKeyXHWXYOLWZVJESP-UHFFFAOYSA-N
XLogP3.11
TPSA106.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.11
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

4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19154189
4-N-(2-chloro-3-pyridinyl)-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19154198
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-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19146028
4-N-ethyl-6-N-(3-imidazol-1-ylpropyl)-4-N-phenylpyrimidine-4,5,6-triamine
CID 22539915
4-N-(3-imidazol-1-ylpropyl)-6-propan-2-yloxypyrimidine-4,5-diamine
CID 19152530
4-N-(1,3-benzothiazol-2-yl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544317
4-N-(1,3-benzothiazol-2-yl)-6-(2-tert-butylhydrazinyl)pyrimidine-4,5-diamine
CID 19146005
4-N-(1,3-benzothiazol-2-yl)-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine
CID 19145540
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22533991
4-N-(3-imidazol-1-ylpropyl)-6-(2-methylpropoxy)pyrimidine-4,5-diamine
CID 82455220

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine (CID 19146041) is 4-N-(1,3-benzothiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine is Nc1c(NCCCn2ccnc2)ncnc1Nc1nc2ccccc2s1.
What is the InChIKey of 4-N-(1,3-benzothiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine?
The InChIKey is XHWXYOLWZVJESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8S/c18-14-15(20-6-3-8-25-9-7-19-11-25)21-10-22-16(14)24-17-23-12-4-1-2-5-13(12)26-17/h1-2,4-5,7,9-11H,3,6,8,18H2,(H2,20,21,22,23,24).
What are the key properties of 4-N-(1,3-benzothiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine?
4-N-(1,3-benzothiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine has a molecular weight of 366.45 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19146041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).