5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine

C9H13N5O3 — CID 2960839

IUPAC5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
SMILESNc1ncnc(NCC2CCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O3/c10-8-7(14(15)16)9(13-5-12-8)11-4-6-2-1-3-17-6/h5-6H,1-4H2,(H3,10,11,12,13)
InChIKeyWHRFTAISDOZEOQ-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.56
Rot. Bonds4

About 5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine

5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 2960839) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
PubChem CID2960839
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Name5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
SMILESNc1ncnc(NCC2CCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O3/c10-8-7(14(15)16)9(13-5-12-8)11-4-6-2-1-3-17-6/h5-6H,1-4H2,(H3,10,11,12,13)
InChIKeyWHRFTAISDOZEOQ-UHFFFAOYSA-N
XLogP0.56
TPSA116.20 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 ≤ 50.56
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 5-nitro-4-N-(oxolan-2-ylmethyl)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

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine (CID 2960839) is 5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine is Nc1ncnc(NCC2CCCO2)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is WHRFTAISDOZEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3/c10-8-7(14(15)16)9(13-5-12-8)11-4-6-2-1-3-17-6/h5-6H,1-4H2,(H3,10,11,12,13).
What are the key properties of 5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 239.23 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 2960839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).