N'-benzyl-N-[3-(3,5-difluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine

C21H19F2N5O — CID 46359474

IUPACN'-benzyl-N-[3-(3,5-difluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine
SMILESCN(CCNc1ncnc2onc(-c3cc(F)cc(F)c3)c12)Cc1ccccc1
InChIInChI=1S/C21H19F2N5O/c1-28(12-14-5-3-2-4-6-14)8-7-24-20-18-19(27-29-21(18)26-13-25-20)15-9-16(22)11-17(23)10-15/h2-6,9-11,13H,7-8,12H2,1H3,(H,24,25,26)
InChIKeyBOTOKEHHJYNNNH-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.11
Rot. Bonds7

About N'-benzyl-N-[3-(3,5-difluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine

N'-benzyl-N-[3-(3,5-difluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine (PubChem CID 46359474) has the molecular formula C21H19F2N5O and a molecular weight of 395.41 g/mol. Its IUPAC name is N'-benzyl-N-[3-(3,5-difluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-benzyl-N-[3-(3,5-difluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine
PubChem CID46359474
Molecular FormulaC21H19F2N5O
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC NameN'-benzyl-N-[3-(3,5-difluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine
SMILESCN(CCNc1ncnc2onc(-c3cc(F)cc(F)c3)c12)Cc1ccccc1
InChIInChI=1S/C21H19F2N5O/c1-28(12-14-5-3-2-4-6-14)8-7-24-20-18-19(27-29-21(18)26-13-25-20)15-9-16(22)11-17(23)10-15/h2-6,9-11,13H,7-8,12H2,1H3,(H,24,25,26)
InChIKeyBOTOKEHHJYNNNH-UHFFFAOYSA-N
XLogP4.11
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[3-(3,5-difluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-benzyl-N-[3-(3,5-difluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine (CID 46359474) is N'-benzyl-N-[3-(3,5-difluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-benzyl-N-[3-(3,5-difluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-benzyl-N-[3-(3,5-difluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine is CN(CCNc1ncnc2onc(-c3cc(F)cc(F)c3)c12)Cc1ccccc1.
What is the InChIKey of N'-benzyl-N-[3-(3,5-difluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine?
The InChIKey is BOTOKEHHJYNNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O/c1-28(12-14-5-3-2-4-6-14)8-7-24-20-18-19(27-29-21(18)26-13-25-20)15-9-16(22)11-17(23)10-15/h2-6,9-11,13H,7-8,12H2,1H3,(H,24,25,26).
What are the key properties of N'-benzyl-N-[3-(3,5-difluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine?
N'-benzyl-N-[3-(3,5-difluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine has a molecular weight of 395.41 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[3-(3,5-difluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 46359474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).