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

C11H18N6O3 — CID 3622726

IUPAC2-N,2-N-dimethyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
SMILESCN(C)c1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1
InChIInChI=1S/C11H18N6O3/c1-16(2)11-14-9(12)8(17(18)19)10(15-11)13-6-7-4-3-5-20-7/h7H,3-6H2,1-2H3,(H3,12,13,14,15)
InChIKeyZPRFBWYPTFHPJH-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.62
Rot. Bonds5

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

2-N,2-N-dimethyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine (PubChem CID 3622726) has the molecular formula C11H18N6O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
PubChem CID3622726
Molecular FormulaC11H18N6O3
Molecular Weight282.30 g/mol
Exact Mass282.14
IUPAC Name2-N,2-N-dimethyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
SMILESCN(C)c1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1
InChIInChI=1S/C11H18N6O3/c1-16(2)11-14-9(12)8(17(18)19)10(15-11)13-6-7-4-3-5-20-7/h7H,3-6H2,1-2H3,(H3,12,13,14,15)
InChIKeyZPRFBWYPTFHPJH-UHFFFAOYSA-N
XLogP0.62
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-N,2-N-dimethyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine 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 2-N,2-N-dimethyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine?
The IUPAC name of 2-N,2-N-dimethyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine (CID 3622726) is 2-N,2-N-dimethyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N,2-N-dimethyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N,2-N-dimethyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine is CN(C)c1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1.
What is the InChIKey of 2-N,2-N-dimethyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine?
The InChIKey is ZPRFBWYPTFHPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O3/c1-16(2)11-14-9(12)8(17(18)19)10(15-11)13-6-7-4-3-5-20-7/h7H,3-6H2,1-2H3,(H3,12,13,14,15).
What are the key properties of 2-N,2-N-dimethyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine?
2-N,2-N-dimethyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine has a molecular weight of 282.30 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 3622726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).