1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-ethynylphenyl)urea

C17H13BrN4O — CID 87035093

IUPAC1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-ethynylphenyl)urea
SMILESC#Cc1cccc(NC(=O)NCc2cn3cc(Br)ccc3n2)c1
InChIInChI=1S/C17H13BrN4O/c1-2-12-4-3-5-14(8-12)21-17(23)19-9-15-11-22-10-13(18)6-7-16(22)20-15/h1,3-8,10-11H,9H2,(H2,19,21,23)
InChIKeyMIJNNXAUXIVQDF-UHFFFAOYSA-N
MW369.22 g/mol
LogP3.40
Rot. Bonds3

About 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-ethynylphenyl)urea

1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-ethynylphenyl)urea (PubChem CID 87035093) has the molecular formula C17H13BrN4O and a molecular weight of 369.22 g/mol. Its IUPAC name is 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-ethynylphenyl)urea.

Molecular Properties

Compound Name1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-ethynylphenyl)urea
PubChem CID87035093
Molecular FormulaC17H13BrN4O
Molecular Weight369.22 g/mol
Exact Mass368.03
IUPAC Name1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-ethynylphenyl)urea
SMILESC#Cc1cccc(NC(=O)NCc2cn3cc(Br)ccc3n2)c1
InChIInChI=1S/C17H13BrN4O/c1-2-12-4-3-5-14(8-12)21-17(23)19-9-15-11-22-10-13(18)6-7-16(22)20-15/h1,3-8,10-11H,9H2,(H2,19,21,23)
InChIKeyMIJNNXAUXIVQDF-UHFFFAOYSA-N
XLogP3.40
TPSA58.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethynylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 86988197
1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115583941
1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109461098
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]pentanamide
CID 47343482
1-(3-ethynylphenyl)-3-[1-(2-hydroxyethyl)pyrazol-4-yl]urea
CID 111104602
N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide
CID 47033358
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-[[(R)-methylsulfinyl]methyl]benzamide
CID 95140224
lithium 3,5-bis[(3-ethynylphenyl)carbamoylamino]benzoate
CID 59499694
3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 113308066
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 55976642
(2Z,4E)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]hexa-2,4-dienamide
CID 94195880
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 119114616

Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-ethynylphenyl)urea?
The IUPAC name of 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-ethynylphenyl)urea (CID 87035093) is 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-ethynylphenyl)urea.
What is the SMILES notation for 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-ethynylphenyl)urea?
The canonical SMILES for 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-ethynylphenyl)urea is C#Cc1cccc(NC(=O)NCc2cn3cc(Br)ccc3n2)c1.
What is the InChIKey of 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-ethynylphenyl)urea?
The InChIKey is MIJNNXAUXIVQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O/c1-2-12-4-3-5-14(8-12)21-17(23)19-9-15-11-22-10-13(18)6-7-16(22)20-15/h1,3-8,10-11H,9H2,(H2,19,21,23).
What are the key properties of 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-ethynylphenyl)urea?
1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-ethynylphenyl)urea has a molecular weight of 369.22 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(3-ethynylphenyl)urea is sourced from PubChem (CID 87035093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).