4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1,5-dimethylpyridin-1-ium-3-yl)pyrimidin-2-amine;hydrochloride

C17H24ClN6+ — CID 159993273

IUPAC4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1,5-dimethylpyridin-1-ium-3-yl)pyrimidin-2-amine;hydrochloride
SMILESCc1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4)n2)c[n+](C)c1.Cl
InChIInChI=1S/C17H23N6.ClH/c1-12-7-15(9-22(2)8-12)20-17-18-6-5-16(21-17)23-10-13-3-4-14(11-23)19-13;/h5-9,13-14,19H,3-4,10-11H2,1-2H3,(H,18,20,21);1H/q+1;/t13-,14+;
InChIKeyDHEKRFAVDXMUDH-KAECKJJSSA-N
MW347.87 g/mol
LogP1.72
Rot. Bonds3

About 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1,5-dimethylpyridin-1-ium-3-yl)pyrimidin-2-amine;hydrochloride

4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1,5-dimethylpyridin-1-ium-3-yl)pyrimidin-2-amine;hydrochloride (PubChem CID 159993273) has the molecular formula C17H24ClN6+ and a molecular weight of 347.87 g/mol. Its IUPAC name is 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1,5-dimethylpyridin-1-ium-3-yl)pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound Name4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1,5-dimethylpyridin-1-ium-3-yl)pyrimidin-2-amine;hydrochloride
PubChem CID159993273
Molecular FormulaC17H24ClN6+
Molecular Weight347.87 g/mol
Exact Mass347.17
IUPAC Name4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1,5-dimethylpyridin-1-ium-3-yl)pyrimidin-2-amine;hydrochloride
SMILESCc1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4)n2)c[n+](C)c1.Cl
InChIInChI=1S/C17H23N6.ClH/c1-12-7-15(9-22(2)8-12)20-17-18-6-5-16(21-17)23-10-13-3-4-14(11-23)19-13;/h5-9,13-14,19H,3-4,10-11H2,1-2H3,(H,18,20,21);1H/q+1;/t13-,14+;
InChIKeyDHEKRFAVDXMUDH-KAECKJJSSA-N
XLogP1.72
TPSA56.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propan-1-ol;hydrochloride
CID 118878058
4-(azepan-1-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 112901537
4-(4-ethylpiperazin-1-yl)-N-(3-methylphenyl)pyrimidin-2-amine
CID 112888269
4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 145020346
N-(4-bromo-3-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112885211
5-[[4-[(1R,13S)-2,15-diazabicyclo[11.3.2]octadecan-15-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide;hydrochloride
CID 118879757
4-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine
CID 112888270
N-(2-bromo-4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112901071
cyclopropyl-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 155558729
1-[2-(methylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 106674543
1-[2-(3-propan-2-yloxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
CID 123959112
4-[(1S,5R)-8-(4-isocyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 138403313

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1,5-dimethylpyridin-1-ium-3-yl)pyrimidin-2-amine;hydrochloride?
The IUPAC name of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1,5-dimethylpyridin-1-ium-3-yl)pyrimidin-2-amine;hydrochloride (CID 159993273) is 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1,5-dimethylpyridin-1-ium-3-yl)pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1,5-dimethylpyridin-1-ium-3-yl)pyrimidin-2-amine;hydrochloride?
The canonical SMILES for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1,5-dimethylpyridin-1-ium-3-yl)pyrimidin-2-amine;hydrochloride is Cc1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4)n2)c[n+](C)c1.Cl.
What is the InChIKey of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1,5-dimethylpyridin-1-ium-3-yl)pyrimidin-2-amine;hydrochloride?
The InChIKey is DHEKRFAVDXMUDH-KAECKJJSSA-N. The full InChI is InChI=1S/C17H23N6.ClH/c1-12-7-15(9-22(2)8-12)20-17-18-6-5-16(21-17)23-10-13-3-4-14(11-23)19-13;/h5-9,13-14,19H,3-4,10-11H2,1-2H3,(H,18,20,21);1H/q+1;/t13-,14+;.
What are the key properties of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1,5-dimethylpyridin-1-ium-3-yl)pyrimidin-2-amine;hydrochloride?
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1,5-dimethylpyridin-1-ium-3-yl)pyrimidin-2-amine;hydrochloride has a molecular weight of 347.87 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1,5-dimethylpyridin-1-ium-3-yl)pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 159993273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).