2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

C22H23N7O3 — CID 6043335

IUPAC2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N/N=C\c3ccc4c(c3)OCO4)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C22H23N7O3/c1-15-2-5-17(6-3-15)24-20-25-21(27-22(26-20)29-8-10-30-11-9-29)28-23-13-16-4-7-18-19(12-16)32-14-31-18/h2-7,12-13H,8-11,14H2,1H3,(H2,24,25,26,27,28)/b23-13-
InChIKeyUIJMDUXHELIQBM-QRVIBDJDSA-N
MW433.47 g/mol
LogP2.93
Rot. Bonds6

About 2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (PubChem CID 6043335) has the molecular formula C22H23N7O3 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
PubChem CID6043335
Molecular FormulaC22H23N7O3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC Name2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N/N=C\c3ccc4c(c3)OCO4)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C22H23N7O3/c1-15-2-5-17(6-3-15)24-20-25-21(27-22(26-20)29-8-10-30-11-9-29)28-23-13-16-4-7-18-19(12-16)32-14-31-18/h2-7,12-13H,8-11,14H2,1H3,(H2,24,25,26,27,28)/b23-13-
InChIKeyUIJMDUXHELIQBM-QRVIBDJDSA-N
XLogP2.93
TPSA106.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (CID 6043335) is 2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is Cc1ccc(Nc2nc(N/N=C\c3ccc4c(c3)OCO4)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is UIJMDUXHELIQBM-QRVIBDJDSA-N. The full InChI is InChI=1S/C22H23N7O3/c1-15-2-5-17(6-3-15)24-20-25-21(27-22(26-20)29-8-10-30-11-9-29)28-23-13-16-4-7-18-19(12-16)32-14-31-18/h2-7,12-13H,8-11,14H2,1H3,(H2,24,25,26,27,28)/b23-13-.
What are the key properties of 2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 433.47 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 6043335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).