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

C21H22N6O3 — CID 18580304

IUPAC2-N-(1,3-benzodioxol-5-yl)-4-N-(3-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
SMILESCc1cccc(Nc2nc(Nc3ccc4c(c3)OCO4)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C21H22N6O3/c1-14-3-2-4-15(11-14)22-19-24-20(26-21(25-19)27-7-9-28-10-8-27)23-16-5-6-17-18(12-16)30-13-29-17/h2-6,11-12H,7-10,13H2,1H3,(H2,22,23,24,25,26)
InChIKeyZPUBNRFSFIVYSP-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.23
Rot. Bonds5

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

2-N-(1,3-benzodioxol-5-yl)-4-N-(3-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (PubChem CID 18580304) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-yl)-4-N-(3-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
PubChem CID18580304
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name2-N-(1,3-benzodioxol-5-yl)-4-N-(3-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
SMILESCc1cccc(Nc2nc(Nc3ccc4c(c3)OCO4)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C21H22N6O3/c1-14-3-2-4-15(11-14)22-19-24-20(26-21(25-19)27-7-9-28-10-8-27)23-16-5-6-17-18(12-16)30-13-29-17/h2-6,11-12H,7-10,13H2,1H3,(H2,22,23,24,25,26)
InChIKeyZPUBNRFSFIVYSP-UHFFFAOYSA-N
XLogP3.23
TPSA93.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

2-N-(3-methylphenyl)-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 18580405
2-N-(2-methoxyphenyl)-4-N-(3-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 18580362
2-N,4-N-bis(3-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;dihydrochloride
CID 45136690
2-N-(2,5-dimethylphenyl)-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 39847761
2-N-(3-chloro-4-methylphenyl)-4-N-(3-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 18580190
2-N-(3-fluorophenyl)-4-N-(3-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 18580341
2-N,4-N-bis[4-[(3,5-dimethylphenyl)diazenyl]phenyl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 20762407
2-N,4-N-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 169448282
2-N-(3-chlorophenyl)-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 18580323
N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112924003
2-N-(3-chloro-4-methylphenyl)-4-N-(4-chlorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 18580181
2-N,4-N-bis(2,4-dimethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 16955713

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (CID 18580304) is 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is Cc1cccc(Nc2nc(Nc3ccc4c(c3)OCO4)nc(N3CCOCC3)n2)c1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is ZPUBNRFSFIVYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-14-3-2-4-15(11-14)22-19-24-20(26-21(25-19)27-7-9-28-10-8-27)23-16-5-6-17-18(12-16)30-13-29-17/h2-6,11-12H,7-10,13H2,1H3,(H2,22,23,24,25,26).
What are the key properties of 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
2-N-(1,3-benzodioxol-5-yl)-4-N-(3-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 406.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 18580304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).