3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea

C16H18F2N4O2 — CID 75508135

IUPAC3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea
SMILESCC(c1cccnc1)N(C)C(=O)Nc1cccc(OCC(F)F)n1
InChIInChI=1S/C16H18F2N4O2/c1-11(12-5-4-8-19-9-12)22(2)16(23)21-14-6-3-7-15(20-14)24-10-13(17)18/h3-9,11,13H,10H2,1-2H3,(H,20,21,23)
InChIKeyAQEOLFRKPFBOGX-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.35
Rot. Bonds6

About 3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea

3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea (PubChem CID 75508135) has the molecular formula C16H18F2N4O2 and a molecular weight of 336.34 g/mol. Its IUPAC name is 3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea.

Molecular Properties

Compound Name3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea
PubChem CID75508135
Molecular FormulaC16H18F2N4O2
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Name3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea
SMILESCC(c1cccnc1)N(C)C(=O)Nc1cccc(OCC(F)F)n1
InChIInChI=1S/C16H18F2N4O2/c1-11(12-5-4-8-19-9-12)22(2)16(23)21-14-6-3-7-15(20-14)24-10-13(17)18/h3-9,11,13H,10H2,1-2H3,(H,20,21,23)
InChIKeyAQEOLFRKPFBOGX-UHFFFAOYSA-N
XLogP3.35
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea?
The IUPAC name of 3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea (CID 75508135) is 3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea.
What is the SMILES notation for 3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea?
The canonical SMILES for 3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea is CC(c1cccnc1)N(C)C(=O)Nc1cccc(OCC(F)F)n1.
What is the InChIKey of 3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea?
The InChIKey is AQEOLFRKPFBOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O2/c1-11(12-5-4-8-19-9-12)22(2)16(23)21-14-6-3-7-15(20-14)24-10-13(17)18/h3-9,11,13H,10H2,1-2H3,(H,20,21,23).
What are the key properties of 3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea?
3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea has a molecular weight of 336.34 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,2-difluoroethoxy)-2-pyridinyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea is sourced from PubChem (CID 75508135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).