6-N-methyl-5-nitro-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine

C9H13N5O3 — CID 80853472

IUPAC6-N-methyl-5-nitro-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine
SMILESCNc1ncnc(NC2CCOC2)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O3/c1-10-8-7(14(15)16)9(12-5-11-8)13-6-2-3-17-4-6/h5-6H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyOGLFTFXDSKZTBH-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.63
Rot. Bonds4

About 6-N-methyl-5-nitro-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine

6-N-methyl-5-nitro-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine (PubChem CID 80853472) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 6-N-methyl-5-nitro-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-methyl-5-nitro-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine
PubChem CID80853472
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Name6-N-methyl-5-nitro-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine
SMILESCNc1ncnc(NC2CCOC2)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O3/c1-10-8-7(14(15)16)9(12-5-11-8)13-6-2-3-17-4-6/h5-6H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyOGLFTFXDSKZTBH-UHFFFAOYSA-N
XLogP0.63
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.63
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'}

Analyze 6-N-methyl-5-nitro-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868
N-methyl-5-nitro-6-(oxolan-3-yloxy)pyrimidin-4-amine
CID 80876206
6-N-methyl-4-N-(1-methylpyrrolidin-3-yl)-5-nitropyrimidine-4,6-diamine
CID 80803697
6-N-methyl-5-nitro-4-N-(thian-3-yl)pyrimidine-4,6-diamine
CID 113249982
6-N-methyl-5-nitro-4-N-(1-propylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 112726555
4-N-(2,3-dimethylcyclohexyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 112726494
[2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]cyclohexyl]methanol
CID 106368292
6-(3-ethylmorpholin-4-yl)-N-methyl-5-nitropyrimidin-4-amine
CID 80789029
4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine
CID 80770430
4-N-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432
N-cyclohexyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 23487672
4-N-(1-adamantyl)-6-N-cyclopentyl-5-nitropyrimidine-4,6-diamine
CID 22525829

Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-5-nitro-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-methyl-5-nitro-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine (CID 80853472) is 6-N-methyl-5-nitro-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-methyl-5-nitro-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-methyl-5-nitro-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine is CNc1ncnc(NC2CCOC2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-methyl-5-nitro-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine?
The InChIKey is OGLFTFXDSKZTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3/c1-10-8-7(14(15)16)9(12-5-11-8)13-6-2-3-17-4-6/h5-6H,2-4H2,1H3,(H2,10,11,12,13).
What are the key properties of 6-N-methyl-5-nitro-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine?
6-N-methyl-5-nitro-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine has a molecular weight of 239.23 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-5-nitro-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 80853472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).