3-(2,6-diaminopyrimidin-4-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide

C18H13F2N5O3 — CID 169411601

IUPAC3-(2,6-diaminopyrimidin-4-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide
SMILESNc1cc(-c2cccc(C(=O)Nc3ccc4c(c3)OC(F)(F)O4)c2)nc(N)n1
InChIInChI=1S/C18H13F2N5O3/c19-18(20)27-13-5-4-11(7-14(13)28-18)23-16(26)10-3-1-2-9(6-10)12-8-15(21)25-17(22)24-12/h1-8H,(H,23,26)(H4,21,22,24,25)
InChIKeyVOXZCCRJUFDTRW-UHFFFAOYSA-N
MW385.33 g/mol
LogP2.88
Rot. Bonds3

About 3-(2,6-diaminopyrimidin-4-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide

3-(2,6-diaminopyrimidin-4-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide (PubChem CID 169411601) has the molecular formula C18H13F2N5O3 and a molecular weight of 385.33 g/mol. Its IUPAC name is 3-(2,6-diaminopyrimidin-4-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide.

Molecular Properties

Compound Name3-(2,6-diaminopyrimidin-4-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide
PubChem CID169411601
Molecular FormulaC18H13F2N5O3
Molecular Weight385.33 g/mol
Exact Mass385.10
IUPAC Name3-(2,6-diaminopyrimidin-4-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide
SMILESNc1cc(-c2cccc(C(=O)Nc3ccc4c(c3)OC(F)(F)O4)c2)nc(N)n1
InChIInChI=1S/C18H13F2N5O3/c19-18(20)27-13-5-4-11(7-14(13)28-18)23-16(26)10-3-1-2-9(6-10)12-8-15(21)25-17(22)24-12/h1-8H,(H,23,26)(H4,21,22,24,25)
InChIKeyVOXZCCRJUFDTRW-UHFFFAOYSA-N
XLogP2.88
TPSA125.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-carboxamide
CID 62807870
N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-3-carboxamide
CID 571626
2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-4-carboxamide
CID 103752062
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfanylbenzamide
CID 107020546
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfamoylbenzamide
CID 26954340
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate
CID 7868398
1-(3-chlorophenyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
CID 132846933
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylsulfonylbenzamide
CID 26954321
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 18272693
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methoxypyridine-3-carboxamide
CID 24532820
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363779
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diaminopyrimidin-4-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide?
The IUPAC name of 3-(2,6-diaminopyrimidin-4-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide (CID 169411601) is 3-(2,6-diaminopyrimidin-4-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide.
What is the SMILES notation for 3-(2,6-diaminopyrimidin-4-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide?
The canonical SMILES for 3-(2,6-diaminopyrimidin-4-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide is Nc1cc(-c2cccc(C(=O)Nc3ccc4c(c3)OC(F)(F)O4)c2)nc(N)n1.
What is the InChIKey of 3-(2,6-diaminopyrimidin-4-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide?
The InChIKey is VOXZCCRJUFDTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5O3/c19-18(20)27-13-5-4-11(7-14(13)28-18)23-16(26)10-3-1-2-9(6-10)12-8-15(21)25-17(22)24-12/h1-8H,(H,23,26)(H4,21,22,24,25).
What are the key properties of 3-(2,6-diaminopyrimidin-4-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide?
3-(2,6-diaminopyrimidin-4-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide has a molecular weight of 385.33 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-diaminopyrimidin-4-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide is sourced from PubChem (CID 169411601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).