2-[(5-chloro-1,3-benzodioxol-4-yl)-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol

C22H23ClN4O6 — CID 66931310

IUPAC2-[(5-chloro-1,3-benzodioxol-4-yl)-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol
SMILESCOc1cc(Nc2nccc(N(CCO)c3c(Cl)ccc4c3OCO4)n2)cc(OC)c1OC
InChIInChI=1S/C22H23ClN4O6/c1-29-16-10-13(11-17(30-2)20(16)31-3)25-22-24-7-6-18(26-22)27(8-9-28)19-14(23)4-5-15-21(19)33-12-32-15/h4-7,10-11,28H,8-9,12H2,1-3H3,(H,24,25,26)
InChIKeyDMLPUELYZKPSBC-UHFFFAOYSA-N
MW474.90 g/mol
LogP3.76
Rot. Bonds9

About 2-[(5-chloro-1,3-benzodioxol-4-yl)-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol

2-[(5-chloro-1,3-benzodioxol-4-yl)-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol (PubChem CID 66931310) has the molecular formula C22H23ClN4O6 and a molecular weight of 474.90 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzodioxol-4-yl)-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzodioxol-4-yl)-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol
PubChem CID66931310
Molecular FormulaC22H23ClN4O6
Molecular Weight474.90 g/mol
Exact Mass474.13
IUPAC Name2-[(5-chloro-1,3-benzodioxol-4-yl)-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol
SMILESCOc1cc(Nc2nccc(N(CCO)c3c(Cl)ccc4c3OCO4)n2)cc(OC)c1OC
InChIInChI=1S/C22H23ClN4O6/c1-29-16-10-13(11-17(30-2)20(16)31-3)25-22-24-7-6-18(26-22)27(8-9-28)19-14(23)4-5-15-21(19)33-12-32-15/h4-7,10-11,28H,8-9,12H2,1-3H3,(H,24,25,26)
InChIKeyDMLPUELYZKPSBC-UHFFFAOYSA-N
XLogP3.76
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzodioxol-4-yl)-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[(5-chloro-1,3-benzodioxol-4-yl)-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol (CID 66931310) is 2-[(5-chloro-1,3-benzodioxol-4-yl)-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[(5-chloro-1,3-benzodioxol-4-yl)-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[(5-chloro-1,3-benzodioxol-4-yl)-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol is COc1cc(Nc2nccc(N(CCO)c3c(Cl)ccc4c3OCO4)n2)cc(OC)c1OC.
What is the InChIKey of 2-[(5-chloro-1,3-benzodioxol-4-yl)-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol?
The InChIKey is DMLPUELYZKPSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O6/c1-29-16-10-13(11-17(30-2)20(16)31-3)25-22-24-7-6-18(26-22)27(8-9-28)19-14(23)4-5-15-21(19)33-12-32-15/h4-7,10-11,28H,8-9,12H2,1-3H3,(H,24,25,26).
What are the key properties of 2-[(5-chloro-1,3-benzodioxol-4-yl)-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol?
2-[(5-chloro-1,3-benzodioxol-4-yl)-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol has a molecular weight of 474.90 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzodioxol-4-yl)-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 66931310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).