3-[2-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-N-(2-hydroxyethyl)benzamide

C22H22ClN5O4 — CID 123271894

IUPAC3-[2-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-N-(2-hydroxyethyl)benzamide
SMILESO=C(NCCO)c1cccc(CCNc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
InChIInChI=1S/C22H22ClN5O4/c23-16-4-5-17-20(32-13-31-17)19(16)27-18-7-9-26-22(28-18)25-8-6-14-2-1-3-15(12-14)21(30)24-10-11-29/h1-5,7,9,12,29H,6,8,10-11,13H2,(H,24,30)(H2,25,26,27,28)
InChIKeyMWVQOQBUUOJIQE-UHFFFAOYSA-N
MW455.90 g/mol
LogP2.98
Rot. Bonds9

About 3-[2-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-N-(2-hydroxyethyl)benzamide

3-[2-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-N-(2-hydroxyethyl)benzamide (PubChem CID 123271894) has the molecular formula C22H22ClN5O4 and a molecular weight of 455.90 g/mol. Its IUPAC name is 3-[2-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name3-[2-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-N-(2-hydroxyethyl)benzamide
PubChem CID123271894
Molecular FormulaC22H22ClN5O4
Molecular Weight455.90 g/mol
Exact Mass455.14
IUPAC Name3-[2-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-N-(2-hydroxyethyl)benzamide
SMILESO=C(NCCO)c1cccc(CCNc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
InChIInChI=1S/C22H22ClN5O4/c23-16-4-5-17-20(32-13-31-17)19(16)27-18-7-9-26-22(28-18)25-8-6-14-2-1-3-15(12-14)21(30)24-10-11-29/h1-5,7,9,12,29H,6,8,10-11,13H2,(H,24,30)(H2,25,26,27,28)
InChIKeyMWVQOQBUUOJIQE-UHFFFAOYSA-N
XLogP2.98
TPSA117.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[2-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-N-(2-hydroxyethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 3-[2-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-N-(2-hydroxyethyl)benzamide (CID 123271894) is 3-[2-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 3-[2-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 3-[2-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-N-(2-hydroxyethyl)benzamide is O=C(NCCO)c1cccc(CCNc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1.
What is the InChIKey of 3-[2-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-N-(2-hydroxyethyl)benzamide?
The InChIKey is MWVQOQBUUOJIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4/c23-16-4-5-17-20(32-13-31-17)19(16)27-18-7-9-26-22(28-18)25-8-6-14-2-1-3-15(12-14)21(30)24-10-11-29/h1-5,7,9,12,29H,6,8,10-11,13H2,(H,24,30)(H2,25,26,27,28).
What are the key properties of 3-[2-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-N-(2-hydroxyethyl)benzamide?
3-[2-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-N-(2-hydroxyethyl)benzamide has a molecular weight of 455.90 g/mol, XLogP of 2.98, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]ethyl]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 123271894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).