1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-(4,6-dimethyl-2-pyridinyl)urea

C13H17F2N3O2 — CID 166410263

IUPAC1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-(4,6-dimethyl-2-pyridinyl)urea
SMILESCc1cc(C)nc(NC(=O)NC2(CO)CC(F)(F)C2)c1
InChIInChI=1S/C13H17F2N3O2/c1-8-3-9(2)16-10(4-8)17-11(20)18-12(7-19)5-13(14,15)6-12/h3-4,19H,5-7H2,1-2H3,(H2,16,17,18,20)
InChIKeyHKYXRIBBEOTUGI-UHFFFAOYSA-N
MW285.29 g/mol
LogP1.98
Rot. Bonds3

About 1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-(4,6-dimethyl-2-pyridinyl)urea

1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-(4,6-dimethyl-2-pyridinyl)urea (PubChem CID 166410263) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is 1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-(4,6-dimethyl-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-(4,6-dimethyl-2-pyridinyl)urea
PubChem CID166410263
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Name1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-(4,6-dimethyl-2-pyridinyl)urea
SMILESCc1cc(C)nc(NC(=O)NC2(CO)CC(F)(F)C2)c1
InChIInChI=1S/C13H17F2N3O2/c1-8-3-9(2)16-10(4-8)17-11(20)18-12(7-19)5-13(14,15)6-12/h3-4,19H,5-7H2,1-2H3,(H2,16,17,18,20)
InChIKeyHKYXRIBBEOTUGI-UHFFFAOYSA-N
XLogP1.98
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-(4,6-dimethyl-2-pyridinyl)urea?
The IUPAC name of 1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-(4,6-dimethyl-2-pyridinyl)urea (CID 166410263) is 1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-(4,6-dimethyl-2-pyridinyl)urea.
What is the SMILES notation for 1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-(4,6-dimethyl-2-pyridinyl)urea?
The canonical SMILES for 1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-(4,6-dimethyl-2-pyridinyl)urea is Cc1cc(C)nc(NC(=O)NC2(CO)CC(F)(F)C2)c1.
What is the InChIKey of 1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-(4,6-dimethyl-2-pyridinyl)urea?
The InChIKey is HKYXRIBBEOTUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-8-3-9(2)16-10(4-8)17-11(20)18-12(7-19)5-13(14,15)6-12/h3-4,19H,5-7H2,1-2H3,(H2,16,17,18,20).
What are the key properties of 1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-(4,6-dimethyl-2-pyridinyl)urea?
1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-(4,6-dimethyl-2-pyridinyl)urea has a molecular weight of 285.29 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-(4,6-dimethyl-2-pyridinyl)urea is sourced from PubChem (CID 166410263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).