6-amino-3-hexyl-1H-pyrimidin-3-ium-2-one bromide

C10H18BrN3O — CID 139198202

IUPAC6-amino-3-hexyl-1H-pyrimidin-3-ium-2-one bromide
SMILESCCCCCC[n+]1ccc(N)[nH]c1=O.[Br-]
InChIInChI=1S/C10H17N3O.BrH/c1-2-3-4-5-7-13-8-6-9(11)12-10(13)14;/h6,8H,2-5,7H2,1H3,(H2,11,12,14);1H
InChIKeyGIKPXRMNHDXDSZ-UHFFFAOYSA-N
MW276.18 g/mol
LogP-2.17
Rot. Bonds5

About 6-amino-3-hexyl-1H-pyrimidin-3-ium-2-one bromide

6-amino-3-hexyl-1H-pyrimidin-3-ium-2-one bromide (PubChem CID 139198202) has the molecular formula C10H18BrN3O and a molecular weight of 276.18 g/mol. Its IUPAC name is 6-amino-3-hexyl-1H-pyrimidin-3-ium-2-one bromide.

Molecular Properties

Compound Name6-amino-3-hexyl-1H-pyrimidin-3-ium-2-one bromide
PubChem CID139198202
Molecular FormulaC10H18BrN3O
Molecular Weight276.18 g/mol
Exact Mass275.06
IUPAC Name6-amino-3-hexyl-1H-pyrimidin-3-ium-2-one bromide
SMILESCCCCCC[n+]1ccc(N)[nH]c1=O.[Br-]
InChIInChI=1S/C10H17N3O.BrH/c1-2-3-4-5-7-13-8-6-9(11)12-10(13)14;/h6,8H,2-5,7H2,1H3,(H2,11,12,14);1H
InChIKeyGIKPXRMNHDXDSZ-UHFFFAOYSA-N
XLogP-2.17
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.18
LogP ≤ 5-2.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-hexyl-1H-pyrimidin-3-ium-2-one bromide?
The IUPAC name of 6-amino-3-hexyl-1H-pyrimidin-3-ium-2-one bromide (CID 139198202) is 6-amino-3-hexyl-1H-pyrimidin-3-ium-2-one bromide.
What is the SMILES notation for 6-amino-3-hexyl-1H-pyrimidin-3-ium-2-one bromide?
The canonical SMILES for 6-amino-3-hexyl-1H-pyrimidin-3-ium-2-one bromide is CCCCCC[n+]1ccc(N)[nH]c1=O.[Br-].
What is the InChIKey of 6-amino-3-hexyl-1H-pyrimidin-3-ium-2-one bromide?
The InChIKey is GIKPXRMNHDXDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O.BrH/c1-2-3-4-5-7-13-8-6-9(11)12-10(13)14;/h6,8H,2-5,7H2,1H3,(H2,11,12,14);1H.
What are the key properties of 6-amino-3-hexyl-1H-pyrimidin-3-ium-2-one bromide?
6-amino-3-hexyl-1H-pyrimidin-3-ium-2-one bromide has a molecular weight of 276.18 g/mol, XLogP of -2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-hexyl-1H-pyrimidin-3-ium-2-one bromide is sourced from PubChem (CID 139198202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).