3-(3-bromo-4-pyridinyl)-1-methyl-1-(oxolan-3-yl)urea

C11H14BrN3O2 — CID 154752262

IUPAC3-(3-bromo-4-pyridinyl)-1-methyl-1-(oxolan-3-yl)urea
SMILESCN(C(=O)Nc1ccncc1Br)C1CCOC1
InChIInChI=1S/C11H14BrN3O2/c1-15(8-3-5-17-7-8)11(16)14-10-2-4-13-6-9(10)12/h2,4,6,8H,3,5,7H2,1H3,(H,13,14,16)
InChIKeyHBNWMTAGSBALRE-UHFFFAOYSA-N
MW300.16 g/mol
LogP2.10
Rot. Bonds2

About 3-(3-bromo-4-pyridinyl)-1-methyl-1-(oxolan-3-yl)urea

3-(3-bromo-4-pyridinyl)-1-methyl-1-(oxolan-3-yl)urea (PubChem CID 154752262) has the molecular formula C11H14BrN3O2 and a molecular weight of 300.16 g/mol. Its IUPAC name is 3-(3-bromo-4-pyridinyl)-1-methyl-1-(oxolan-3-yl)urea.

Molecular Properties

Compound Name3-(3-bromo-4-pyridinyl)-1-methyl-1-(oxolan-3-yl)urea
PubChem CID154752262
Molecular FormulaC11H14BrN3O2
Molecular Weight300.16 g/mol
Exact Mass299.03
IUPAC Name3-(3-bromo-4-pyridinyl)-1-methyl-1-(oxolan-3-yl)urea
SMILESCN(C(=O)Nc1ccncc1Br)C1CCOC1
InChIInChI=1S/C11H14BrN3O2/c1-15(8-3-5-17-7-8)11(16)14-10-2-4-13-6-9(10)12/h2,4,6,8H,3,5,7H2,1H3,(H,13,14,16)
InChIKeyHBNWMTAGSBALRE-UHFFFAOYSA-N
XLogP2.10
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-pyridinyl)-1-methyl-1-(oxolan-3-yl)urea?
The IUPAC name of 3-(3-bromo-4-pyridinyl)-1-methyl-1-(oxolan-3-yl)urea (CID 154752262) is 3-(3-bromo-4-pyridinyl)-1-methyl-1-(oxolan-3-yl)urea.
What is the SMILES notation for 3-(3-bromo-4-pyridinyl)-1-methyl-1-(oxolan-3-yl)urea?
The canonical SMILES for 3-(3-bromo-4-pyridinyl)-1-methyl-1-(oxolan-3-yl)urea is CN(C(=O)Nc1ccncc1Br)C1CCOC1.
What is the InChIKey of 3-(3-bromo-4-pyridinyl)-1-methyl-1-(oxolan-3-yl)urea?
The InChIKey is HBNWMTAGSBALRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2/c1-15(8-3-5-17-7-8)11(16)14-10-2-4-13-6-9(10)12/h2,4,6,8H,3,5,7H2,1H3,(H,13,14,16).
What are the key properties of 3-(3-bromo-4-pyridinyl)-1-methyl-1-(oxolan-3-yl)urea?
3-(3-bromo-4-pyridinyl)-1-methyl-1-(oxolan-3-yl)urea has a molecular weight of 300.16 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-pyridinyl)-1-methyl-1-(oxolan-3-yl)urea is sourced from PubChem (CID 154752262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).