5-tert-butyl-1-hydroxypyrimidin-1-ium-2-amine

C8H14N3O+ — CID 153298783

IUPAC5-tert-butyl-1-hydroxypyrimidin-1-ium-2-amine
SMILESCC(C)(C)c1cnc(N)[n+](O)c1
InChIInChI=1S/C8H13N3O/c1-8(2,3)6-4-10-7(9)11(12)5-6/h4-5,9,12H,1-3H3/p+1
InChIKeyLZQYAXXZWAQOFM-UHFFFAOYSA-O
MW168.22 g/mol
LogP0.49
Rot. Bonds

About 5-tert-butyl-1-hydroxypyrimidin-1-ium-2-amine

5-tert-butyl-1-hydroxypyrimidin-1-ium-2-amine (PubChem CID 153298783) has the molecular formula C8H14N3O+ and a molecular weight of 168.22 g/mol. Its IUPAC name is 5-tert-butyl-1-hydroxypyrimidin-1-ium-2-amine.

Molecular Properties

Compound Name5-tert-butyl-1-hydroxypyrimidin-1-ium-2-amine
PubChem CID153298783
Molecular FormulaC8H14N3O+
Molecular Weight168.22 g/mol
Exact Mass168.11
IUPAC Name5-tert-butyl-1-hydroxypyrimidin-1-ium-2-amine
SMILESCC(C)(C)c1cnc(N)[n+](O)c1
InChIInChI=1S/C8H13N3O/c1-8(2,3)6-4-10-7(9)11(12)5-6/h4-5,9,12H,1-3H3/p+1
InChIKeyLZQYAXXZWAQOFM-UHFFFAOYSA-O
XLogP0.49
TPSA63.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butylpyrimidin-1-ium-2-amine
CID 147007065
2-(2-aminopyrimidin-5-yl)propane-2-thiol
CID 123758067
5-[1,1-bis(phosphanyl)ethyl]pyrimidin-2-amine
CID 170391497
1-(5-tert-butylpyrimidin-2-yl)ethanamine
CID 55263917
5-(2-methylbutan-2-yl)pyrimidin-2-amine
CID 123717080
2-(5-tert-butylpyrimidin-2-yl)ethanamine
CID 55263070
2-(5-tert-butylpyrimidin-2-yl)-N-methoxyacetamide
CID 88917931
2-amino-5-tert-butylpyridine-3-carbaldehyde
CID 90244965
7-tert-butyl-1,5-naphthyridin-2-amine
CID 164792594
2-(2-methylpyrimidin-5-yl)propan-2-amine
CID 82417261
5-tert-butyl-2-(triiodomethyl)pyrimidine
CID 139452583
5-tert-butyl-1-methyl-2-(2-methylphenyl)pyrimidin-1-ium
CID 172534817

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-hydroxypyrimidin-1-ium-2-amine?
The IUPAC name of 5-tert-butyl-1-hydroxypyrimidin-1-ium-2-amine (CID 153298783) is 5-tert-butyl-1-hydroxypyrimidin-1-ium-2-amine.
What is the SMILES notation for 5-tert-butyl-1-hydroxypyrimidin-1-ium-2-amine?
The canonical SMILES for 5-tert-butyl-1-hydroxypyrimidin-1-ium-2-amine is CC(C)(C)c1cnc(N)[n+](O)c1.
What is the InChIKey of 5-tert-butyl-1-hydroxypyrimidin-1-ium-2-amine?
The InChIKey is LZQYAXXZWAQOFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H13N3O/c1-8(2,3)6-4-10-7(9)11(12)5-6/h4-5,9,12H,1-3H3/p+1.
What are the key properties of 5-tert-butyl-1-hydroxypyrimidin-1-ium-2-amine?
5-tert-butyl-1-hydroxypyrimidin-1-ium-2-amine has a molecular weight of 168.22 g/mol, XLogP of 0.49, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-hydroxypyrimidin-1-ium-2-amine is sourced from PubChem (CID 153298783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).