3-[2-[(7-bromo-1,5-naphthyridin-4-yl)amino]ethyl]-1,1-dimethylurea

C13H16BrN5O — CID 86787923

IUPAC3-[2-[(7-bromo-1,5-naphthyridin-4-yl)amino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1ccnc2cc(Br)cnc12
InChIInChI=1S/C13H16BrN5O/c1-19(2)13(20)17-6-5-16-10-3-4-15-11-7-9(14)8-18-12(10)11/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H,17,20)
InChIKeySHHZANGFISEZDN-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.08
Rot. Bonds4

About 3-[2-[(7-bromo-1,5-naphthyridin-4-yl)amino]ethyl]-1,1-dimethylurea

3-[2-[(7-bromo-1,5-naphthyridin-4-yl)amino]ethyl]-1,1-dimethylurea (PubChem CID 86787923) has the molecular formula C13H16BrN5O and a molecular weight of 338.21 g/mol. Its IUPAC name is 3-[2-[(7-bromo-1,5-naphthyridin-4-yl)amino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(7-bromo-1,5-naphthyridin-4-yl)amino]ethyl]-1,1-dimethylurea
PubChem CID86787923
Molecular FormulaC13H16BrN5O
Molecular Weight338.21 g/mol
Exact Mass337.05
IUPAC Name3-[2-[(7-bromo-1,5-naphthyridin-4-yl)amino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1ccnc2cc(Br)cnc12
InChIInChI=1S/C13H16BrN5O/c1-19(2)13(20)17-6-5-16-10-3-4-15-11-7-9(14)8-18-12(10)11/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H,17,20)
InChIKeySHHZANGFISEZDN-UHFFFAOYSA-N
XLogP2.08
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.08
H-Bond Donors ≤ 52
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 3-[2-[(7-bromo-1,5-naphthyridin-4-yl)amino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(7-bromo-1,5-naphthyridin-4-yl)amino]ethyl]-1,1-dimethylurea (CID 86787923) is 3-[2-[(7-bromo-1,5-naphthyridin-4-yl)amino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(7-bromo-1,5-naphthyridin-4-yl)amino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(7-bromo-1,5-naphthyridin-4-yl)amino]ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNc1ccnc2cc(Br)cnc12.
What is the InChIKey of 3-[2-[(7-bromo-1,5-naphthyridin-4-yl)amino]ethyl]-1,1-dimethylurea?
The InChIKey is SHHZANGFISEZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O/c1-19(2)13(20)17-6-5-16-10-3-4-15-11-7-9(14)8-18-12(10)11/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H,17,20).
What are the key properties of 3-[2-[(7-bromo-1,5-naphthyridin-4-yl)amino]ethyl]-1,1-dimethylurea?
3-[2-[(7-bromo-1,5-naphthyridin-4-yl)amino]ethyl]-1,1-dimethylurea has a molecular weight of 338.21 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(7-bromo-1,5-naphthyridin-4-yl)amino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 86787923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).