1-(5-bromo-4-methyl-2-pyridinyl)-3-butylurea

C11H16BrN3O — CID 79729127

IUPAC1-(5-bromo-4-methyl-2-pyridinyl)-3-butylurea
SMILESCCCCNC(=O)Nc1cc(C)c(Br)cn1
InChIInChI=1S/C11H16BrN3O/c1-3-4-5-13-11(16)15-10-6-8(2)9(12)7-14-10/h6-7H,3-5H2,1-2H3,(H2,13,14,15,16)
InChIKeyLBEGBRWKVAEPOA-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.07
Rot. Bonds4

About 1-(5-bromo-4-methyl-2-pyridinyl)-3-butylurea

1-(5-bromo-4-methyl-2-pyridinyl)-3-butylurea (PubChem CID 79729127) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is 1-(5-bromo-4-methyl-2-pyridinyl)-3-butylurea.

Molecular Properties

Compound Name1-(5-bromo-4-methyl-2-pyridinyl)-3-butylurea
PubChem CID79729127
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC Name1-(5-bromo-4-methyl-2-pyridinyl)-3-butylurea
SMILESCCCCNC(=O)Nc1cc(C)c(Br)cn1
InChIInChI=1S/C11H16BrN3O/c1-3-4-5-13-11(16)15-10-6-8(2)9(12)7-14-10/h6-7H,3-5H2,1-2H3,(H2,13,14,15,16)
InChIKeyLBEGBRWKVAEPOA-UHFFFAOYSA-N
XLogP3.07
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.07
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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Related Compounds

1-(5-bromo-4-methyl-2-pyridinyl)-3-(2-chloroethyl)urea
CID 121473135
2-bromo-N-(5-bromo-4-methyl-2-pyridinyl)acetamide
CID 79734217
5-bromo-4-methyl-N-pentylpyridin-2-amine
CID 70003079
N-(5-bromo-4-methyl-2-pyridinyl)-3-(propan-2-ylamino)propanamide
CID 79734413
N-(5-bromo-4-methyl-2-pyridinyl)-2-methylpentanamide
CID 79734521
1-butyl-3-(2,6-dibromo-4-methylphenyl)urea
CID 115569894
1-hexyl-3-(5-methyl-2-pyridinyl)urea
CID 158285971
1-butyl-3-(5-methyl-3-pyridinyl)urea
CID 103739077
5-(4-bromo-3-methylanilino)-N-butylpyrazine-2-carboxamide
CID 109272503
1-(5-bromo-4-methyl-2-pyridinyl)-3-(3-methylphenyl)urea
CID 79729955
1-[5-(aminomethyl)-2-pyridinyl]-3-butylurea
CID 62354751
1-(2-bromo-4-methylphenyl)-3-butylurea
CID 28787465

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methyl-2-pyridinyl)-3-butylurea?
The IUPAC name of 1-(5-bromo-4-methyl-2-pyridinyl)-3-butylurea (CID 79729127) is 1-(5-bromo-4-methyl-2-pyridinyl)-3-butylurea.
What is the SMILES notation for 1-(5-bromo-4-methyl-2-pyridinyl)-3-butylurea?
The canonical SMILES for 1-(5-bromo-4-methyl-2-pyridinyl)-3-butylurea is CCCCNC(=O)Nc1cc(C)c(Br)cn1.
What is the InChIKey of 1-(5-bromo-4-methyl-2-pyridinyl)-3-butylurea?
The InChIKey is LBEGBRWKVAEPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O/c1-3-4-5-13-11(16)15-10-6-8(2)9(12)7-14-10/h6-7H,3-5H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 1-(5-bromo-4-methyl-2-pyridinyl)-3-butylurea?
1-(5-bromo-4-methyl-2-pyridinyl)-3-butylurea has a molecular weight of 286.17 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methyl-2-pyridinyl)-3-butylurea is sourced from PubChem (CID 79729127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).