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

C16H21N5O3 — CID 2201235

IUPAC2-N-(2,4-dimethoxyphenyl)-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(Nc2ccc(OC)cc2OC)nc(OCC)n1
InChIInChI=1S/C16H21N5O3/c1-5-9-17-14-19-15(21-16(20-14)24-6-2)18-12-8-7-11(22-3)10-13(12)23-4/h5,7-8,10H,1,6,9H2,2-4H3,(H2,17,18,19,20,21)
InChIKeyURWDKKGLPQBKIG-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.63
Rot. Bonds9

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

2-N-(2,4-dimethoxyphenyl)-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (PubChem CID 2201235) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-N-(2,4-dimethoxyphenyl)-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2,4-dimethoxyphenyl)-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
PubChem CID2201235
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name2-N-(2,4-dimethoxyphenyl)-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(Nc2ccc(OC)cc2OC)nc(OCC)n1
InChIInChI=1S/C16H21N5O3/c1-5-9-17-14-19-15(21-16(20-14)24-6-2)18-12-8-7-11(22-3)10-13(12)23-4/h5,7-8,10H,1,6,9H2,2-4H3,(H2,17,18,19,20,21)
InChIKeyURWDKKGLPQBKIG-UHFFFAOYSA-N
XLogP2.63
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2,4-dimethoxyphenyl)-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(2,4-dimethoxyphenyl)-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (CID 2201235) is 2-N-(2,4-dimethoxyphenyl)-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(2,4-dimethoxyphenyl)-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(2,4-dimethoxyphenyl)-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is C=CCNc1nc(Nc2ccc(OC)cc2OC)nc(OCC)n1.
What is the InChIKey of 2-N-(2,4-dimethoxyphenyl)-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The InChIKey is URWDKKGLPQBKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-5-9-17-14-19-15(21-16(20-14)24-6-2)18-12-8-7-11(22-3)10-13(12)23-4/h5,7-8,10H,1,6,9H2,2-4H3,(H2,17,18,19,20,21).
What are the key properties of 2-N-(2,4-dimethoxyphenyl)-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
2-N-(2,4-dimethoxyphenyl)-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine has a molecular weight of 331.38 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,4-dimethoxyphenyl)-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2201235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).