N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylamino)pyrimidin-4-yl]methylamino]benzamide

C20H17F2N5O3 — CID 11697289

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylamino)pyrimidin-4-yl]methylamino]benzamide
SMILESCNc1nccc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1
InChIInChI=1S/C20H17F2N5O3/c1-23-19-24-9-8-13(27-19)11-25-15-5-3-2-4-14(15)18(28)26-12-6-7-16-17(10-12)30-20(21,22)29-16/h2-10,25H,11H2,1H3,(H,26,28)(H,23,24,27)
InChIKeyLRUKBEHTGXFIJS-UHFFFAOYSA-N
MW413.38 g/mol
LogP3.70
Rot. Bonds6

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylamino)pyrimidin-4-yl]methylamino]benzamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylamino)pyrimidin-4-yl]methylamino]benzamide (PubChem CID 11697289) has the molecular formula C20H17F2N5O3 and a molecular weight of 413.38 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylamino)pyrimidin-4-yl]methylamino]benzamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylamino)pyrimidin-4-yl]methylamino]benzamide
PubChem CID11697289
Molecular FormulaC20H17F2N5O3
Molecular Weight413.38 g/mol
Exact Mass413.13
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylamino)pyrimidin-4-yl]methylamino]benzamide
SMILESCNc1nccc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1
InChIInChI=1S/C20H17F2N5O3/c1-23-19-24-9-8-13(27-19)11-25-15-5-3-2-4-14(15)18(28)26-12-6-7-16-17(10-12)30-20(21,22)29-16/h2-10,25H,11H2,1H3,(H,26,28)(H,23,24,27)
InChIKeyLRUKBEHTGXFIJS-UHFFFAOYSA-N
XLogP3.70
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylamino)pyrimidin-4-yl]methylamino]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 N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylamino)pyrimidin-4-yl]methylamino]benzamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylamino)pyrimidin-4-yl]methylamino]benzamide (CID 11697289) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylamino)pyrimidin-4-yl]methylamino]benzamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylamino)pyrimidin-4-yl]methylamino]benzamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylamino)pyrimidin-4-yl]methylamino]benzamide is CNc1nccc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylamino)pyrimidin-4-yl]methylamino]benzamide?
The InChIKey is LRUKBEHTGXFIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O3/c1-23-19-24-9-8-13(27-19)11-25-15-5-3-2-4-14(15)18(28)26-12-6-7-16-17(10-12)30-20(21,22)29-16/h2-10,25H,11H2,1H3,(H,26,28)(H,23,24,27).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylamino)pyrimidin-4-yl]methylamino]benzamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylamino)pyrimidin-4-yl]methylamino]benzamide has a molecular weight of 413.38 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(methylamino)pyrimidin-4-yl]methylamino]benzamide is sourced from PubChem (CID 11697289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).