6-ethoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

C14H16N6O3 — CID 3586413

IUPAC6-ethoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OCC)n1
InChIInChI=1S/C14H16N6O3/c1-3-9-15-12-17-13(19-14(18-12)23-4-2)16-10-5-7-11(8-6-10)20(21)22/h3,5-8H,1,4,9H2,2H3,(H2,15,16,17,18,19)
InChIKeyVOYXYUJYDYOQBG-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.52
Rot. Bonds8

About 6-ethoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

6-ethoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (PubChem CID 3586413) has the molecular formula C14H16N6O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is 6-ethoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-ethoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
PubChem CID3586413
Molecular FormulaC14H16N6O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Name6-ethoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OCC)n1
InChIInChI=1S/C14H16N6O3/c1-3-9-15-12-17-13(19-14(18-12)23-4-2)16-10-5-7-11(8-6-10)20(21)22/h3,5-8H,1,4,9H2,2H3,(H2,15,16,17,18,19)
InChIKeyVOYXYUJYDYOQBG-UHFFFAOYSA-N
XLogP2.52
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4,6-dimorpholino-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
CID 2834965
4,6-dimethoxy-N-phenyl-1,3,5-triazin-2-amine
CID 35020
N-methyl-N'-phenyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 2266465
1,3,5-Triazine-2,4,6-triamine, N,N,N',N'-tetraethyl-N''-(4-nitrophenyl)-
CID 2837385
(4,6-Diethoxy-[1,3,5]triazin-2-yl)-(2-fluoro-phenyl)-amine
CID 1158964
4-(1-azepanyl)-6-hydrazinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
CID 3317300
N-Isopropyl-6-methoxy-N'-(4-nitro-phenyl)-[1,3,5]triazine-2,4-diamine
CID 3121129
N-(4-nitrophenyl)-N'-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 2826833
2-({4-Ethoxy-6-[(4-nitrophenyl)amino]-1,3,5-triazin-2-yl}amino)ethanol
CID 3600191
N-allyl-6-methoxy-N'-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 4100368
N-Methyl-N'-phenyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine
CID 129285899
CID 129304809
CID 129304809

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-ethoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (CID 3586413) is 6-ethoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-ethoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-ethoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is C=CCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OCC)n1.
What is the InChIKey of 6-ethoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The InChIKey is VOYXYUJYDYOQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O3/c1-3-9-15-12-17-13(19-14(18-12)23-4-2)16-10-5-7-11(8-6-10)20(21)22/h3,5-8H,1,4,9H2,2H3,(H2,15,16,17,18,19).
What are the key properties of 6-ethoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
6-ethoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine has a molecular weight of 316.32 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3586413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).