1-(5-bromo-2-pyridinyl)-3-butylurea

C10H14BrN3O — CID 2103155

IUPAC1-(5-bromo-2-pyridinyl)-3-butylurea
SMILESCCCCNC(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C10H14BrN3O/c1-2-3-6-12-10(15)14-9-5-4-8(11)7-13-9/h4-5,7H,2-3,6H2,1H3,(H2,12,13,14,15)
InChIKeyCLTIJSUOFLIDRW-UHFFFAOYSA-N
MW272.15 g/mol
LogP2.77
Rot. Bonds4

About 1-(5-bromo-2-pyridinyl)-3-butylurea

1-(5-bromo-2-pyridinyl)-3-butylurea (PubChem CID 2103155) has the molecular formula C10H14BrN3O and a molecular weight of 272.15 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-butylurea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-butylurea
PubChem CID2103155
Molecular FormulaC10H14BrN3O
Molecular Weight272.15 g/mol
Exact Mass271.03
IUPAC Name1-(5-bromo-2-pyridinyl)-3-butylurea
SMILESCCCCNC(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C10H14BrN3O/c1-2-3-6-12-10(15)14-9-5-4-8(11)7-13-9/h4-5,7H,2-3,6H2,1H3,(H2,12,13,14,15)
InChIKeyCLTIJSUOFLIDRW-UHFFFAOYSA-N
XLogP2.77
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-butylurea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-butylurea (CID 2103155) is 1-(5-bromo-2-pyridinyl)-3-butylurea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-butylurea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-butylurea is CCCCNC(=O)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-butylurea?
The InChIKey is CLTIJSUOFLIDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O/c1-2-3-6-12-10(15)14-9-5-4-8(11)7-13-9/h4-5,7H,2-3,6H2,1H3,(H2,12,13,14,15).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-butylurea?
1-(5-bromo-2-pyridinyl)-3-butylurea has a molecular weight of 272.15 g/mol, XLogP of 2.77, 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-butylurea is sourced from PubChem (CID 2103155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).