2-[4-[4-[4-(1,3-benzodioxol-5-yloxy)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol

C23H26N6O4 — CID 59600302

IUPAC2-[4-[4-[4-(1,3-benzodioxol-5-yloxy)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
SMILESCc1nc(Nc2ccc(Oc3ccc4c(c3)OCO4)cc2)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C23H26N6O4/c1-16-24-22(27-23(25-16)29-10-8-28(9-11-29)12-13-30)26-17-2-4-18(5-3-17)33-19-6-7-20-21(14-19)32-15-31-20/h2-7,14,30H,8-13,15H2,1H3,(H,24,25,26,27)
InChIKeyMKJUKZJFJDOKGF-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.56
Rot. Bonds7

About 2-[4-[4-[4-(1,3-benzodioxol-5-yloxy)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol

2-[4-[4-[4-(1,3-benzodioxol-5-yloxy)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (PubChem CID 59600302) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-[4-[4-[4-(1,3-benzodioxol-5-yloxy)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[4-(1,3-benzodioxol-5-yloxy)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
PubChem CID59600302
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name2-[4-[4-[4-(1,3-benzodioxol-5-yloxy)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
SMILESCc1nc(Nc2ccc(Oc3ccc4c(c3)OCO4)cc2)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C23H26N6O4/c1-16-24-22(27-23(25-16)29-10-8-28(9-11-29)12-13-30)26-17-2-4-18(5-3-17)33-19-6-7-20-21(14-19)32-15-31-20/h2-7,14,30H,8-13,15H2,1H3,(H,24,25,26,27)
InChIKeyMKJUKZJFJDOKGF-UHFFFAOYSA-N
XLogP2.56
TPSA105.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-[4-[4-(1,3-benzothiazol-2-yloxy)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
CID 59600479
[4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]-[(2S)-1-iodopyrrolidin-2-yl]methanone
CID 59600348
2-[4-[4-methyl-6-[[5-(4-methylphenoxy)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
CID 59600463
2-[4-[4-[4-(4-fluorophenyl)sulfanylanilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
CID 59600465
2-[4-[4-methyl-6-[4-[4-(trifluoromethyl)phenyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
CID 59600474
2-[4-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
CID 59600535
1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[[6-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3-pyridinyl]oxy]phenyl]urea
CID 59600484
2-[4-[4,6-bis[[4-(dimethylamino)-2-methylquinolin-6-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
CID 139997551
methyl 4-[4-(1,3-benzodioxol-5-yloxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565798
2-[4-[4-[[5-(4a,8a-dihydronaphthalen-2-yloxy)-2-pyridinyl]amino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
CID 58309953
2-N-(1,3-benzodioxol-5-yl)-4-N-(3-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 18580304
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 2134501

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(1,3-benzodioxol-5-yloxy)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[4-(1,3-benzodioxol-5-yloxy)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (CID 59600302) is 2-[4-[4-[4-(1,3-benzodioxol-5-yloxy)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[4-(1,3-benzodioxol-5-yloxy)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[4-(1,3-benzodioxol-5-yloxy)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is Cc1nc(Nc2ccc(Oc3ccc4c(c3)OCO4)cc2)nc(N2CCN(CCO)CC2)n1.
What is the InChIKey of 2-[4-[4-[4-(1,3-benzodioxol-5-yloxy)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The InChIKey is MKJUKZJFJDOKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-16-24-22(27-23(25-16)29-10-8-28(9-11-29)12-13-30)26-17-2-4-18(5-3-17)33-19-6-7-20-21(14-19)32-15-31-20/h2-7,14,30H,8-13,15H2,1H3,(H,24,25,26,27).
What are the key properties of 2-[4-[4-[4-(1,3-benzodioxol-5-yloxy)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
2-[4-[4-[4-(1,3-benzodioxol-5-yloxy)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol has a molecular weight of 450.50 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(1,3-benzodioxol-5-yloxy)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 59600302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).