2-(2,2-difluorocyclopropyl)-N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethylbenzamide

C21H26F2N4O — CID 121416855

IUPAC2-(2,2-difluorocyclopropyl)-N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethylbenzamide
SMILESCCN(CCN(C)c1nc(C)cc(C)n1)C(=O)c1ccccc1C1CC1(F)F
InChIInChI=1S/C21H26F2N4O/c1-5-27(11-10-26(4)20-24-14(2)12-15(3)25-20)19(28)17-9-7-6-8-16(17)18-13-21(18,22)23/h6-9,12,18H,5,10-11,13H2,1-4H3
InChIKeyMZKQCHLHPUUJJL-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.81
Rot. Bonds7

About 2-(2,2-difluorocyclopropyl)-N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethylbenzamide

2-(2,2-difluorocyclopropyl)-N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethylbenzamide (PubChem CID 121416855) has the molecular formula C21H26F2N4O and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-(2,2-difluorocyclopropyl)-N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethylbenzamide.

Molecular Properties

Compound Name2-(2,2-difluorocyclopropyl)-N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethylbenzamide
PubChem CID121416855
Molecular FormulaC21H26F2N4O
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Name2-(2,2-difluorocyclopropyl)-N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethylbenzamide
SMILESCCN(CCN(C)c1nc(C)cc(C)n1)C(=O)c1ccccc1C1CC1(F)F
InChIInChI=1S/C21H26F2N4O/c1-5-27(11-10-26(4)20-24-14(2)12-15(3)25-20)19(28)17-9-7-6-8-16(17)18-13-21(18,22)23/h6-9,12,18H,5,10-11,13H2,1-4H3
InChIKeyMZKQCHLHPUUJJL-UHFFFAOYSA-N
XLogP3.81
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluorocyclopropyl)-N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethylbenzamide?
The IUPAC name of 2-(2,2-difluorocyclopropyl)-N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethylbenzamide (CID 121416855) is 2-(2,2-difluorocyclopropyl)-N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethylbenzamide.
What is the SMILES notation for 2-(2,2-difluorocyclopropyl)-N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethylbenzamide?
The canonical SMILES for 2-(2,2-difluorocyclopropyl)-N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethylbenzamide is CCN(CCN(C)c1nc(C)cc(C)n1)C(=O)c1ccccc1C1CC1(F)F.
What is the InChIKey of 2-(2,2-difluorocyclopropyl)-N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethylbenzamide?
The InChIKey is MZKQCHLHPUUJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O/c1-5-27(11-10-26(4)20-24-14(2)12-15(3)25-20)19(28)17-9-7-6-8-16(17)18-13-21(18,22)23/h6-9,12,18H,5,10-11,13H2,1-4H3.
What are the key properties of 2-(2,2-difluorocyclopropyl)-N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethylbenzamide?
2-(2,2-difluorocyclopropyl)-N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethylbenzamide has a molecular weight of 388.46 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluorocyclopropyl)-N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethylbenzamide is sourced from PubChem (CID 121416855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).