3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroimidazol-4-amine

C10H12N6O2 — CID 47283370

IUPAC3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroimidazol-4-amine
SMILESCc1nccc(CNc2c([N+](=O)[O-])ncn2C)n1
InChIInChI=1S/C10H12N6O2/c1-7-11-4-3-8(14-7)5-12-9-10(16(17)18)13-6-15(9)2/h3-4,6,12H,5H2,1-2H3
InChIKeyNRYYGRQSHMASNG-UHFFFAOYSA-N
MW248.25 g/mol
LogP1.04
Rot. Bonds4

About 3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroimidazol-4-amine

3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroimidazol-4-amine (PubChem CID 47283370) has the molecular formula C10H12N6O2 and a molecular weight of 248.25 g/mol. Its IUPAC name is 3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroimidazol-4-amine.

Molecular Properties

Compound Name3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroimidazol-4-amine
PubChem CID47283370
Molecular FormulaC10H12N6O2
Molecular Weight248.25 g/mol
Exact Mass248.10
IUPAC Name3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroimidazol-4-amine
SMILESCc1nccc(CNc2c([N+](=O)[O-])ncn2C)n1
InChIInChI=1S/C10H12N6O2/c1-7-11-4-3-8(14-7)5-12-9-10(16(17)18)13-6-15(9)2/h3-4,6,12H,5H2,1-2H3
InChIKeyNRYYGRQSHMASNG-UHFFFAOYSA-N
XLogP1.04
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.04
H-Bond Donors ≤ 51
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 3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroimidazol-4-amine?
The IUPAC name of 3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroimidazol-4-amine (CID 47283370) is 3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroimidazol-4-amine.
What is the SMILES notation for 3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroimidazol-4-amine?
The canonical SMILES for 3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroimidazol-4-amine is Cc1nccc(CNc2c([N+](=O)[O-])ncn2C)n1.
What is the InChIKey of 3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroimidazol-4-amine?
The InChIKey is NRYYGRQSHMASNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2/c1-7-11-4-3-8(14-7)5-12-9-10(16(17)18)13-6-15(9)2/h3-4,6,12H,5H2,1-2H3.
What are the key properties of 3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroimidazol-4-amine?
3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroimidazol-4-amine has a molecular weight of 248.25 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroimidazol-4-amine is sourced from PubChem (CID 47283370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).