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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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).