2-[(6,7-dimethoxyisoquinolin-1-yl)amino]ethylurea

C14H18N4O3 — CID 106539333

IUPAC2-[(6,7-dimethoxyisoquinolin-1-yl)amino]ethylurea
SMILESCOc1cc2ccnc(NCCNC(N)=O)c2cc1OC
InChIInChI=1S/C14H18N4O3/c1-20-11-7-9-3-4-16-13(10(9)8-12(11)21-2)17-5-6-18-14(15)19/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)(H3,15,18,19)
InChIKeyWLQRMCXCUAQKKX-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.33
Rot. Bonds6

About 2-[(6,7-dimethoxyisoquinolin-1-yl)amino]ethylurea

2-[(6,7-dimethoxyisoquinolin-1-yl)amino]ethylurea (PubChem CID 106539333) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[(6,7-dimethoxyisoquinolin-1-yl)amino]ethylurea.

Molecular Properties

Compound Name2-[(6,7-dimethoxyisoquinolin-1-yl)amino]ethylurea
PubChem CID106539333
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name2-[(6,7-dimethoxyisoquinolin-1-yl)amino]ethylurea
SMILESCOc1cc2ccnc(NCCNC(N)=O)c2cc1OC
InChIInChI=1S/C14H18N4O3/c1-20-11-7-9-3-4-16-13(10(9)8-12(11)21-2)17-5-6-18-14(15)19/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)(H3,15,18,19)
InChIKeyWLQRMCXCUAQKKX-UHFFFAOYSA-N
XLogP1.33
TPSA98.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-methoxyisoquinolin-1-yl)amino]ethylurea
CID 106539332
1-N-(6,7-dimethoxyisoquinolin-1-yl)propane-1,2-diamine
CID 106540624
N-(2,2-dimethylpropyl)-6,7-dimethoxyisoquinolin-1-amine
CID 106537879
(6,7-dimethoxyisoquinolin-1-yl)hydrazine
CID 103840464
1-[(6,7-dimethoxyisoquinolin-1-yl)amino]butan-2-ol
CID 106539720
N'-(6,7-dimethoxyisoquinolin-1-yl)-2,2-difluoropropane-1,3-diamine
CID 106541100
1-N-(6,7-dimethoxyisoquinolin-1-yl)pentane-1,2-diamine
CID 106543554
N-(6,7-dimethoxyisoquinolin-1-yl)-2-methylbutane-1,4-diamine
CID 106543452
2-[(6-amino-5-methoxypyrimidin-4-yl)amino]ethylurea
CID 83118452
2-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-1-ol
CID 106539049
N-(2-chlorobutyl)-6,7-dimethoxyisoquinolin-1-amine
CID 106543113
tert-butyl N-[(6,7-dimethoxyisoquinolin-1-yl)methyl]carbamate
CID 141101320

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxyisoquinolin-1-yl)amino]ethylurea?
The IUPAC name of 2-[(6,7-dimethoxyisoquinolin-1-yl)amino]ethylurea (CID 106539333) is 2-[(6,7-dimethoxyisoquinolin-1-yl)amino]ethylurea.
What is the SMILES notation for 2-[(6,7-dimethoxyisoquinolin-1-yl)amino]ethylurea?
The canonical SMILES for 2-[(6,7-dimethoxyisoquinolin-1-yl)amino]ethylurea is COc1cc2ccnc(NCCNC(N)=O)c2cc1OC.
What is the InChIKey of 2-[(6,7-dimethoxyisoquinolin-1-yl)amino]ethylurea?
The InChIKey is WLQRMCXCUAQKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-20-11-7-9-3-4-16-13(10(9)8-12(11)21-2)17-5-6-18-14(15)19/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)(H3,15,18,19).
What are the key properties of 2-[(6,7-dimethoxyisoquinolin-1-yl)amino]ethylurea?
2-[(6,7-dimethoxyisoquinolin-1-yl)amino]ethylurea has a molecular weight of 290.32 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethoxyisoquinolin-1-yl)amino]ethylurea is sourced from PubChem (CID 106539333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).