2-amino-3-methyl-6-(methylamino)-5-nitropyrimidin-4-one

C6H9N5O3 — CID 171384531

IUPAC2-amino-3-methyl-6-(methylamino)-5-nitropyrimidin-4-one
SMILESCNc1nc(N)n(C)c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C6H9N5O3/c1-8-4-3(11(13)14)5(12)10(2)6(7)9-4/h8H,1-2H3,(H2,7,9)
InChIKeyAHALCTIHPUZLIS-UHFFFAOYSA-N
MW199.17 g/mol
LogP-0.69
Rot. Bonds2

About 2-amino-3-methyl-6-(methylamino)-5-nitropyrimidin-4-one

2-amino-3-methyl-6-(methylamino)-5-nitropyrimidin-4-one (PubChem CID 171384531) has the molecular formula C6H9N5O3 and a molecular weight of 199.17 g/mol. Its IUPAC name is 2-amino-3-methyl-6-(methylamino)-5-nitropyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3-methyl-6-(methylamino)-5-nitropyrimidin-4-one
PubChem CID171384531
Molecular FormulaC6H9N5O3
Molecular Weight199.17 g/mol
Exact Mass199.07
IUPAC Name2-amino-3-methyl-6-(methylamino)-5-nitropyrimidin-4-one
SMILESCNc1nc(N)n(C)c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C6H9N5O3/c1-8-4-3(11(13)14)5(12)10(2)6(7)9-4/h8H,1-2H3,(H2,7,9)
InChIKeyAHALCTIHPUZLIS-UHFFFAOYSA-N
XLogP-0.69
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-6-(methylamino)-5-nitropyrimidin-4-one?
The IUPAC name of 2-amino-3-methyl-6-(methylamino)-5-nitropyrimidin-4-one (CID 171384531) is 2-amino-3-methyl-6-(methylamino)-5-nitropyrimidin-4-one.
What is the SMILES notation for 2-amino-3-methyl-6-(methylamino)-5-nitropyrimidin-4-one?
The canonical SMILES for 2-amino-3-methyl-6-(methylamino)-5-nitropyrimidin-4-one is CNc1nc(N)n(C)c(=O)c1[N+](=O)[O-].
What is the InChIKey of 2-amino-3-methyl-6-(methylamino)-5-nitropyrimidin-4-one?
The InChIKey is AHALCTIHPUZLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5O3/c1-8-4-3(11(13)14)5(12)10(2)6(7)9-4/h8H,1-2H3,(H2,7,9).
What are the key properties of 2-amino-3-methyl-6-(methylamino)-5-nitropyrimidin-4-one?
2-amino-3-methyl-6-(methylamino)-5-nitropyrimidin-4-one has a molecular weight of 199.17 g/mol, XLogP of -0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-6-(methylamino)-5-nitropyrimidin-4-one is sourced from PubChem (CID 171384531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).