2-[(5-methoxyisoquinolin-1-yl)amino]ethylurea

C13H16N4O2 — CID 106539332

IUPAC2-[(5-methoxyisoquinolin-1-yl)amino]ethylurea
SMILESCOc1cccc2c(NCCNC(N)=O)nccc12
InChIInChI=1S/C13H16N4O2/c1-19-11-4-2-3-10-9(11)5-6-15-12(10)16-7-8-17-13(14)18/h2-6H,7-8H2,1H3,(H,15,16)(H3,14,17,18)
InChIKeyGXZSBOXUEPLRDH-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.32
Rot. Bonds5

About 2-[(5-methoxyisoquinolin-1-yl)amino]ethylurea

2-[(5-methoxyisoquinolin-1-yl)amino]ethylurea (PubChem CID 106539332) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-[(5-methoxyisoquinolin-1-yl)amino]ethylurea.

Molecular Properties

Compound Name2-[(5-methoxyisoquinolin-1-yl)amino]ethylurea
PubChem CID106539332
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name2-[(5-methoxyisoquinolin-1-yl)amino]ethylurea
SMILESCOc1cccc2c(NCCNC(N)=O)nccc12
InChIInChI=1S/C13H16N4O2/c1-19-11-4-2-3-10-9(11)5-6-15-12(10)16-7-8-17-13(14)18/h2-6H,7-8H2,1H3,(H,15,16)(H3,14,17,18)
InChIKeyGXZSBOXUEPLRDH-UHFFFAOYSA-N
XLogP1.32
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-methoxyisoquinolin-1-yl)amino]pentanamide
CID 106238801
N-ethyl-3-[(5-methoxyisoquinolin-1-yl)amino]propanamide
CID 106539420
2-[(6,7-dimethoxyisoquinolin-1-yl)amino]ethylurea
CID 106539333
N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine
CID 106542642
5-methoxy-N-pentylisoquinolin-1-amine
CID 106537272
N-(2-ethoxyethyl)-5-methoxyisoquinolin-1-amine
CID 106537643
N-but-3-enyl-5-methoxyisoquinolin-1-amine
CID 106539509
N-cyclopropyl-3-[(5-methoxyisoquinolin-1-yl)amino]propanamide
CID 106539065
5-methoxy-N-(3-methylsulfinylpropyl)isoquinolin-1-amine
CID 106539682
N-[3-[(5-methoxyisoquinolin-1-yl)amino]propyl]methanesulfonamide
CID 106337312
3-[(5-methoxyisoquinolin-1-yl)amino]butanamide
CID 106539785
N-hex-5-ynyl-5-methoxyisoquinolin-1-amine
CID 106214608

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxyisoquinolin-1-yl)amino]ethylurea?
The IUPAC name of 2-[(5-methoxyisoquinolin-1-yl)amino]ethylurea (CID 106539332) is 2-[(5-methoxyisoquinolin-1-yl)amino]ethylurea.
What is the SMILES notation for 2-[(5-methoxyisoquinolin-1-yl)amino]ethylurea?
The canonical SMILES for 2-[(5-methoxyisoquinolin-1-yl)amino]ethylurea is COc1cccc2c(NCCNC(N)=O)nccc12.
What is the InChIKey of 2-[(5-methoxyisoquinolin-1-yl)amino]ethylurea?
The InChIKey is GXZSBOXUEPLRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-19-11-4-2-3-10-9(11)5-6-15-12(10)16-7-8-17-13(14)18/h2-6H,7-8H2,1H3,(H,15,16)(H3,14,17,18).
What are the key properties of 2-[(5-methoxyisoquinolin-1-yl)amino]ethylurea?
2-[(5-methoxyisoquinolin-1-yl)amino]ethylurea has a molecular weight of 260.30 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxyisoquinolin-1-yl)amino]ethylurea is sourced from PubChem (CID 106539332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).