2-(difluoromethoxy)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide

C20H26F2N4O3 — CID 121416933

IUPAC2-(difluoromethoxy)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide
SMILESCCN(CCN(C)c1nccc(C(C)(C)O)n1)C(=O)c1ccccc1OC(F)F
InChIInChI=1S/C20H26F2N4O3/c1-5-26(17(27)14-8-6-7-9-15(14)29-18(21)22)13-12-25(4)19-23-11-10-16(24-19)20(2,3)28/h6-11,18,28H,5,12-13H2,1-4H3
InChIKeyLIWRAEIDMGUICE-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.90
Rot. Bonds9

About 2-(difluoromethoxy)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide

2-(difluoromethoxy)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide (PubChem CID 121416933) has the molecular formula C20H26F2N4O3 and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide.

Molecular Properties

Compound Name2-(difluoromethoxy)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide
PubChem CID121416933
Molecular FormulaC20H26F2N4O3
Molecular Weight408.45 g/mol
Exact Mass408.20
IUPAC Name2-(difluoromethoxy)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide
SMILESCCN(CCN(C)c1nccc(C(C)(C)O)n1)C(=O)c1ccccc1OC(F)F
InChIInChI=1S/C20H26F2N4O3/c1-5-26(17(27)14-8-6-7-9-15(14)29-18(21)22)13-12-25(4)19-23-11-10-16(24-19)20(2,3)28/h6-11,18,28H,5,12-13H2,1-4H3
InChIKeyLIWRAEIDMGUICE-UHFFFAOYSA-N
XLogP2.90
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

p-(18F)MPPF
CID 5352127
(E)-but-2-enedioic acid;3-chloro-4-[4-[5-(4-methylpyrimidin-2-yl)-3,4-dihydro-2H-pyridin-1-yl]butyl]-1,4-benzoxazepin-5-one
CID 46905547
3-Chloro-4-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18327916
3-Methyl-4-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18328103
4-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18328121
3-chloro-4-[4-(4-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one;hydrochloride
CID 45263277
1-(2-Methoxybenzoyl)-4-(2-pyridinyl)piperazine
CID 800911
[3-(Difluoromethoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2999574
(2-Ethoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4878784
2-methoxy-N-[3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]benzamide
CID 4882340
(E)-but-2-enedioic acid;3-chloro-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 46905546
2-(difluoromethoxy)-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 4789743

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide?
The IUPAC name of 2-(difluoromethoxy)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide (CID 121416933) is 2-(difluoromethoxy)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide.
What is the SMILES notation for 2-(difluoromethoxy)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide?
The canonical SMILES for 2-(difluoromethoxy)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide is CCN(CCN(C)c1nccc(C(C)(C)O)n1)C(=O)c1ccccc1OC(F)F.
What is the InChIKey of 2-(difluoromethoxy)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide?
The InChIKey is LIWRAEIDMGUICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4O3/c1-5-26(17(27)14-8-6-7-9-15(14)29-18(21)22)13-12-25(4)19-23-11-10-16(24-19)20(2,3)28/h6-11,18,28H,5,12-13H2,1-4H3.
What are the key properties of 2-(difluoromethoxy)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide?
2-(difluoromethoxy)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide has a molecular weight of 408.45 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide is sourced from PubChem (CID 121416933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).