1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)urea

C14H14BrN3O — CID 22615190

IUPAC1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)urea
SMILESO=C(NCCc1ccccc1)Nc1ccc(Br)cn1
InChIInChI=1S/C14H14BrN3O/c15-12-6-7-13(17-10-12)18-14(19)16-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,16,17,18,19)
InChIKeyJSYMUQIOKIGHEJ-UHFFFAOYSA-N
MW320.19 g/mol
LogP3.21
Rot. Bonds4

About 1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)urea

1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)urea (PubChem CID 22615190) has the molecular formula C14H14BrN3O and a molecular weight of 320.19 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)urea
PubChem CID22615190
Molecular FormulaC14H14BrN3O
Molecular Weight320.19 g/mol
Exact Mass319.03
IUPAC Name1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)urea
SMILESO=C(NCCc1ccccc1)Nc1ccc(Br)cn1
InChIInChI=1S/C14H14BrN3O/c15-12-6-7-13(17-10-12)18-14(19)16-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,16,17,18,19)
InChIKeyJSYMUQIOKIGHEJ-UHFFFAOYSA-N
XLogP3.21
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)urea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)urea (CID 22615190) is 1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)urea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)urea is O=C(NCCc1ccccc1)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)urea?
The InChIKey is JSYMUQIOKIGHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O/c15-12-6-7-13(17-10-12)18-14(19)16-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,16,17,18,19).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)urea?
1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)urea has a molecular weight of 320.19 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)urea is sourced from PubChem (CID 22615190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).