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

C13H14N6O3 — CID 4100368

IUPAC6-methoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OC)n1
InChIInChI=1S/C13H14N6O3/c1-3-8-14-11-16-12(18-13(17-11)22-2)15-9-4-6-10(7-5-9)19(20)21/h3-7H,1,8H2,2H3,(H2,14,15,16,17,18)
InChIKeyFZGWAYRIGMHCRR-UHFFFAOYSA-N
MW302.29 g/mol
LogP2.13
Rot. Bonds7

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

6-methoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (PubChem CID 4100368) has the molecular formula C13H14N6O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is 6-methoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-methoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
PubChem CID4100368
Molecular FormulaC13H14N6O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Name6-methoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OC)n1
InChIInChI=1S/C13H14N6O3/c1-3-8-14-11-16-12(18-13(17-11)22-2)15-9-4-6-10(7-5-9)19(20)21/h3-7H,1,8H2,2H3,(H2,14,15,16,17,18)
InChIKeyFZGWAYRIGMHCRR-UHFFFAOYSA-N
XLogP2.13
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.13
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
6-chloro-N-isopropyl-N'-phenyl-1,3,5-triazine-2,4-diamine
CID 790766
6-chloro-4-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 840843
N-Allyl-6-chloro-N'-phenyl-[1,3,5]triazine-2,4-diamine
CID 3107858
1,3,5-Triazine-2,4,6-triamine, N,N,N',N'-tetraethyl-N''-(4-nitrophenyl)-
CID 2837385
(4,6-Dimethoxy-[1,3,5]triazin-2-yl)-(2-fluoro-phenyl)-amine
CID 784146
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
N-allyl-6-ethoxy-N'-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 3586413
2-({4-Ethoxy-6-[(4-nitrophenyl)amino]-1,3,5-triazin-2-yl}amino)ethanol
CID 3600191

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-methoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (CID 4100368) is 6-methoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-methoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-methoxy-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(OC)n1.
What is the InChIKey of 6-methoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The InChIKey is FZGWAYRIGMHCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O3/c1-3-8-14-11-16-12(18-13(17-11)22-2)15-9-4-6-10(7-5-9)19(20)21/h3-7H,1,8H2,2H3,(H2,14,15,16,17,18).
What are the key properties of 6-methoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
6-methoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine has a molecular weight of 302.29 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-N-(4-nitrophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 4100368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).