2-[(3-amino-6-bromoquinolin-4-yl)amino]ethylurea

C12H14BrN5O — CID 83116009

IUPAC2-[(3-amino-6-bromoquinolin-4-yl)amino]ethylurea
SMILESNC(=O)NCCNc1c(N)cnc2ccc(Br)cc12
InChIInChI=1S/C12H14BrN5O/c13-7-1-2-10-8(5-7)11(9(14)6-18-10)16-3-4-17-12(15)19/h1-2,5-6H,3-4,14H2,(H,16,18)(H3,15,17,19)
InChIKeyZFSUDBJGYYJFDS-UHFFFAOYSA-N
MW324.18 g/mol
LogP1.66
Rot. Bonds4

About 2-[(3-amino-6-bromoquinolin-4-yl)amino]ethylurea

2-[(3-amino-6-bromoquinolin-4-yl)amino]ethylurea (PubChem CID 83116009) has the molecular formula C12H14BrN5O and a molecular weight of 324.18 g/mol. Its IUPAC name is 2-[(3-amino-6-bromoquinolin-4-yl)amino]ethylurea.

Molecular Properties

Compound Name2-[(3-amino-6-bromoquinolin-4-yl)amino]ethylurea
PubChem CID83116009
Molecular FormulaC12H14BrN5O
Molecular Weight324.18 g/mol
Exact Mass323.04
IUPAC Name2-[(3-amino-6-bromoquinolin-4-yl)amino]ethylurea
SMILESNC(=O)NCCNc1c(N)cnc2ccc(Br)cc12
InChIInChI=1S/C12H14BrN5O/c13-7-1-2-10-8(5-7)11(9(14)6-18-10)16-3-4-17-12(15)19/h1-2,5-6H,3-4,14H2,(H,16,18)(H3,15,17,19)
InChIKeyZFSUDBJGYYJFDS-UHFFFAOYSA-N
XLogP1.66
TPSA106.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 2-[(3-amino-6-bromoquinolin-4-yl)amino]ethylurea?
The IUPAC name of 2-[(3-amino-6-bromoquinolin-4-yl)amino]ethylurea (CID 83116009) is 2-[(3-amino-6-bromoquinolin-4-yl)amino]ethylurea.
What is the SMILES notation for 2-[(3-amino-6-bromoquinolin-4-yl)amino]ethylurea?
The canonical SMILES for 2-[(3-amino-6-bromoquinolin-4-yl)amino]ethylurea is NC(=O)NCCNc1c(N)cnc2ccc(Br)cc12.
What is the InChIKey of 2-[(3-amino-6-bromoquinolin-4-yl)amino]ethylurea?
The InChIKey is ZFSUDBJGYYJFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O/c13-7-1-2-10-8(5-7)11(9(14)6-18-10)16-3-4-17-12(15)19/h1-2,5-6H,3-4,14H2,(H,16,18)(H3,15,17,19).
What are the key properties of 2-[(3-amino-6-bromoquinolin-4-yl)amino]ethylurea?
2-[(3-amino-6-bromoquinolin-4-yl)amino]ethylurea has a molecular weight of 324.18 g/mol, XLogP of 1.66, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-6-bromoquinolin-4-yl)amino]ethylurea is sourced from PubChem (CID 83116009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).