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YMAWLTYAGRGBNI-UHFFFAOYSA-N

C21H28F2N4O2 — CID 121416863

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(2,2-difluoroethyl)-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)c1ccccc1CC(F)F
InChIInChI=1S/C21H28F2N4O2/c1-5-27(19(28)16-9-7-6-8-15(16)14-18(22)23)13-12-26(4)20-24-11-10-17(25-20)21(2,3)29/h6-11,18,29H,5,12-14H2,1-4H3
InChIKeyYMAWLTYAGRGBNI-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.11
Rot. Bonds9

About YMAWLTYAGRGBNI-UHFFFAOYSA-N

YMAWLTYAGRGBNI-UHFFFAOYSA-N (PubChem CID 121416863) has the molecular formula C21H28F2N4O2 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide.

Molecular Properties

Compound NameYMAWLTYAGRGBNI-UHFFFAOYSA-N
PubChem CID121416863
Molecular FormulaC21H28F2N4O2
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name2-(2,2-difluoroethyl)-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)c1ccccc1CC(F)F
InChIInChI=1S/C21H28F2N4O2/c1-5-27(19(28)16-9-7-6-8-15(16)14-18(22)23)13-12-26(4)20-24-11-10-17(25-20)21(2,3)29/h6-11,18,29H,5,12-14H2,1-4H3
InChIKeyYMAWLTYAGRGBNI-UHFFFAOYSA-N
XLogP3.11
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of YMAWLTYAGRGBNI-UHFFFAOYSA-N?
The IUPAC name of YMAWLTYAGRGBNI-UHFFFAOYSA-N (CID 121416863) is 2-(2,2-difluoroethyl)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]benzamide.
What is the SMILES notation for YMAWLTYAGRGBNI-UHFFFAOYSA-N?
The canonical SMILES for YMAWLTYAGRGBNI-UHFFFAOYSA-N is CCN(CCN(C)c1nccc(C(C)(C)O)n1)C(=O)c1ccccc1CC(F)F.
What is the InChIKey of YMAWLTYAGRGBNI-UHFFFAOYSA-N?
The InChIKey is YMAWLTYAGRGBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N4O2/c1-5-27(19(28)16-9-7-6-8-15(16)14-18(22)23)13-12-26(4)20-24-11-10-17(25-20)21(2,3)29/h6-11,18,29H,5,12-14H2,1-4H3.
What are the key properties of YMAWLTYAGRGBNI-UHFFFAOYSA-N?
YMAWLTYAGRGBNI-UHFFFAOYSA-N has a molecular weight of 406.48 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for YMAWLTYAGRGBNI-UHFFFAOYSA-N is sourced from PubChem (CID 121416863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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