1-(5-bromo-4-methyl-2-pyridinyl)-3-(2-chloroethyl)urea

C9H11BrClN3O — CID 121473135

IUPAC1-(5-bromo-4-methyl-2-pyridinyl)-3-(2-chloroethyl)urea
SMILESCc1cc(NC(=O)NCCCl)ncc1Br
InChIInChI=1S/C9H11BrClN3O/c1-6-4-8(13-5-7(6)10)14-9(15)12-3-2-11/h4-5H,2-3H2,1H3,(H2,12,13,14,15)
InChIKeyUZPHQWVNBDGGCU-UHFFFAOYSA-N
MW292.56 g/mol
LogP2.51
Rot. Bonds3

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

1-(5-bromo-4-methyl-2-pyridinyl)-3-(2-chloroethyl)urea (PubChem CID 121473135) has the molecular formula C9H11BrClN3O and a molecular weight of 292.56 g/mol. Its IUPAC name is 1-(5-bromo-4-methyl-2-pyridinyl)-3-(2-chloroethyl)urea.

Molecular Properties

Compound Name1-(5-bromo-4-methyl-2-pyridinyl)-3-(2-chloroethyl)urea
PubChem CID121473135
Molecular FormulaC9H11BrClN3O
Molecular Weight292.56 g/mol
Exact Mass290.98
IUPAC Name1-(5-bromo-4-methyl-2-pyridinyl)-3-(2-chloroethyl)urea
SMILESCc1cc(NC(=O)NCCCl)ncc1Br
InChIInChI=1S/C9H11BrClN3O/c1-6-4-8(13-5-7(6)10)14-9(15)12-3-2-11/h4-5H,2-3H2,1H3,(H2,12,13,14,15)
InChIKeyUZPHQWVNBDGGCU-UHFFFAOYSA-N
XLogP2.51
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.56
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-4-methyl-2-pyridinyl)-3-butylurea
CID 79729127
2-bromo-N-(5-bromo-4-methyl-2-pyridinyl)acetamide
CID 79734217
N-(5-bromo-4-methyl-2-pyridinyl)-3-(propan-2-ylamino)propanamide
CID 79734413
1-(5-bromo-4-methyl-2-pyridinyl)-3-(3-methylphenyl)urea
CID 79729955
1-(2-chloroethyl)-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 108812112
3-bromo-N-(5-bromo-4-methyl-2-pyridinyl)-4-methylbenzamide
CID 81472094
N-(5-bromo-4-methyl-2-pyridinyl)-4,4,4-trifluorobutanamide
CID 79730214
3,5-diamino-N-(5-bromo-4-methyl-2-pyridinyl)benzamide
CID 79734210
2-(azetidin-3-yl)-N-(5-bromo-4-methyl-2-pyridinyl)acetamide
CID 79734717
(2S)-2-amino-N-(5-bromo-4-methyl-2-pyridinyl)propanamide
CID 79734122
5-bromo-4-methylpyridin-2-amine;N-(5-bromo-4-methyl-2-pyridinyl)acetamide
CID 162076548
N-(5-bromo-4-methyl-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112602862

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methyl-2-pyridinyl)-3-(2-chloroethyl)urea?
The IUPAC name of 1-(5-bromo-4-methyl-2-pyridinyl)-3-(2-chloroethyl)urea (CID 121473135) is 1-(5-bromo-4-methyl-2-pyridinyl)-3-(2-chloroethyl)urea.
What is the SMILES notation for 1-(5-bromo-4-methyl-2-pyridinyl)-3-(2-chloroethyl)urea?
The canonical SMILES for 1-(5-bromo-4-methyl-2-pyridinyl)-3-(2-chloroethyl)urea is Cc1cc(NC(=O)NCCCl)ncc1Br.
What is the InChIKey of 1-(5-bromo-4-methyl-2-pyridinyl)-3-(2-chloroethyl)urea?
The InChIKey is UZPHQWVNBDGGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClN3O/c1-6-4-8(13-5-7(6)10)14-9(15)12-3-2-11/h4-5H,2-3H2,1H3,(H2,12,13,14,15).
What are the key properties of 1-(5-bromo-4-methyl-2-pyridinyl)-3-(2-chloroethyl)urea?
1-(5-bromo-4-methyl-2-pyridinyl)-3-(2-chloroethyl)urea has a molecular weight of 292.56 g/mol, XLogP of 2.51, 3 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-(2-chloroethyl)urea is sourced from PubChem (CID 121473135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).