6-amino-3-methyl-1H-pyrimidin-3-ium-2-one chloride

C5H8ClN3O — CID 55250498

IUPAC6-amino-3-methyl-1H-pyrimidin-3-ium-2-one chloride
SMILESC[n+]1ccc(N)[nH]c1=O.[Cl-]
InChIInChI=1S/C5H7N3O.ClH/c1-8-3-2-4(6)7-5(8)9;/h2-3H,1H3,(H2,6,7,9);1H
InChIKeyCQKABWFAYITPKS-UHFFFAOYSA-N
MW161.59 g/mol
LogP-4.21
Rot. Bonds

About 6-amino-3-methyl-1H-pyrimidin-3-ium-2-one chloride

6-amino-3-methyl-1H-pyrimidin-3-ium-2-one chloride (PubChem CID 55250498) has the molecular formula C5H8ClN3O and a molecular weight of 161.59 g/mol. Its IUPAC name is 6-amino-3-methyl-1H-pyrimidin-3-ium-2-one chloride.

Molecular Properties

Compound Name6-amino-3-methyl-1H-pyrimidin-3-ium-2-one chloride
PubChem CID55250498
Molecular FormulaC5H8ClN3O
Molecular Weight161.59 g/mol
Exact Mass161.04
IUPAC Name6-amino-3-methyl-1H-pyrimidin-3-ium-2-one chloride
SMILESC[n+]1ccc(N)[nH]c1=O.[Cl-]
InChIInChI=1S/C5H7N3O.ClH/c1-8-3-2-4(6)7-5(8)9;/h2-3H,1H3,(H2,6,7,9);1H
InChIKeyCQKABWFAYITPKS-UHFFFAOYSA-N
XLogP-4.21
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.59
LogP ≤ 5-4.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-1H-pyrimidin-3-ium-2-one chloride?
The IUPAC name of 6-amino-3-methyl-1H-pyrimidin-3-ium-2-one chloride (CID 55250498) is 6-amino-3-methyl-1H-pyrimidin-3-ium-2-one chloride.
What is the SMILES notation for 6-amino-3-methyl-1H-pyrimidin-3-ium-2-one chloride?
The canonical SMILES for 6-amino-3-methyl-1H-pyrimidin-3-ium-2-one chloride is C[n+]1ccc(N)[nH]c1=O.[Cl-].
What is the InChIKey of 6-amino-3-methyl-1H-pyrimidin-3-ium-2-one chloride?
The InChIKey is CQKABWFAYITPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O.ClH/c1-8-3-2-4(6)7-5(8)9;/h2-3H,1H3,(H2,6,7,9);1H.
What are the key properties of 6-amino-3-methyl-1H-pyrimidin-3-ium-2-one chloride?
6-amino-3-methyl-1H-pyrimidin-3-ium-2-one chloride has a molecular weight of 161.59 g/mol, XLogP of -4.21, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methyl-1H-pyrimidin-3-ium-2-one chloride is sourced from PubChem (CID 55250498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).