6-methoxy-4-N-(4-nitrophenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine

C13H16N6O3 — CID 3121129

IUPAC6-methoxy-4-N-(4-nitrophenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
SMILESCOc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(NC(C)C)n1
InChIInChI=1S/C13H16N6O3/c1-8(2)14-11-16-12(18-13(17-11)22-3)15-9-4-6-10(7-5-9)19(20)21/h4-8H,1-3H3,(H2,14,15,16,17,18)
InChIKeyLDWXODIFUNKRCZ-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.35
Rot. Bonds6

About 6-methoxy-4-N-(4-nitrophenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine

6-methoxy-4-N-(4-nitrophenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine (PubChem CID 3121129) has the molecular formula C13H16N6O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is 6-methoxy-4-N-(4-nitrophenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-methoxy-4-N-(4-nitrophenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
PubChem CID3121129
Molecular FormulaC13H16N6O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Name6-methoxy-4-N-(4-nitrophenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
SMILESCOc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(NC(C)C)n1
InChIInChI=1S/C13H16N6O3/c1-8(2)14-11-16-12(18-13(17-11)22-3)15-9-4-6-10(7-5-9)19(20)21/h4-8H,1-3H3,(H2,14,15,16,17,18)
InChIKeyLDWXODIFUNKRCZ-UHFFFAOYSA-N
XLogP2.35
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.35
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 6-methoxy-4-N-(4-nitrophenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-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 6-methoxy-4-N-(4-nitrophenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-methoxy-4-N-(4-nitrophenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine (CID 3121129) is 6-methoxy-4-N-(4-nitrophenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-methoxy-4-N-(4-nitrophenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-methoxy-4-N-(4-nitrophenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine is COc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(NC(C)C)n1.
What is the InChIKey of 6-methoxy-4-N-(4-nitrophenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is LDWXODIFUNKRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3/c1-8(2)14-11-16-12(18-13(17-11)22-3)15-9-4-6-10(7-5-9)19(20)21/h4-8H,1-3H3,(H2,14,15,16,17,18).
What are the key properties of 6-methoxy-4-N-(4-nitrophenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
6-methoxy-4-N-(4-nitrophenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 304.31 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-N-(4-nitrophenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3121129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).