1-(6-bromo-8-methylisoquinolin-3-yl)-3-ethylurea

C13H14BrN3O — CID 67449451

IUPAC1-(6-bromo-8-methylisoquinolin-3-yl)-3-ethylurea
SMILESCCNC(=O)Nc1cc2cc(Br)cc(C)c2cn1
InChIInChI=1S/C13H14BrN3O/c1-3-15-13(18)17-12-6-9-5-10(14)4-8(2)11(9)7-16-12/h4-7H,3H2,1-2H3,(H2,15,16,17,18)
InChIKeyUTEPKNUISBIYQR-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.45
Rot. Bonds2

About 1-(6-bromo-8-methylisoquinolin-3-yl)-3-ethylurea

1-(6-bromo-8-methylisoquinolin-3-yl)-3-ethylurea (PubChem CID 67449451) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 1-(6-bromo-8-methylisoquinolin-3-yl)-3-ethylurea.

Molecular Properties

Compound Name1-(6-bromo-8-methylisoquinolin-3-yl)-3-ethylurea
PubChem CID67449451
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name1-(6-bromo-8-methylisoquinolin-3-yl)-3-ethylurea
SMILESCCNC(=O)Nc1cc2cc(Br)cc(C)c2cn1
InChIInChI=1S/C13H14BrN3O/c1-3-15-13(18)17-12-6-9-5-10(14)4-8(2)11(9)7-16-12/h4-7H,3H2,1-2H3,(H2,15,16,17,18)
InChIKeyUTEPKNUISBIYQR-UHFFFAOYSA-N
XLogP3.45
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-8-methylisoquinolin-3-yl]urea
CID 67449436
1-ethyl-3-(8-methyl-6-naphthalen-2-ylisoquinolin-3-yl)urea
CID 67449892
1-[6-(cyclopropylmethylamino)-8-methylisoquinolin-3-yl]-3-ethylurea
CID 67447951
1-ethyl-3-[8-methyl-6-(pyridin-4-ylmethylamino)isoquinolin-3-yl]urea;hydrochloride
CID 67446869
1-ethyl-3-[6-[(3-methoxyphenyl)methylamino]-8-methylisoquinolin-3-yl]urea
CID 67448151
1-ethyl-3-[5-(ethylamino)-8-methylisoquinolin-3-yl]urea
CID 67448411
1-ethyl-3-[8-(3-methylanilino)isoquinolin-3-yl]urea
CID 141308387
1-[5-bromo-4-(hydroxymethyl)-2-pyridinyl]-3-ethylurea
CID 67057414
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide
CID 66576105
1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea
CID 141308384
1-(6-bromo-8-chloroisoquinolin-3-yl)-3-propan-2-ylurea
CID 135342917
1-[6-[benzyl(triazol-1-yl)amino]-8-methylisoquinolin-3-yl]-3-ethylurea
CID 123663504

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-8-methylisoquinolin-3-yl)-3-ethylurea?
The IUPAC name of 1-(6-bromo-8-methylisoquinolin-3-yl)-3-ethylurea (CID 67449451) is 1-(6-bromo-8-methylisoquinolin-3-yl)-3-ethylurea.
What is the SMILES notation for 1-(6-bromo-8-methylisoquinolin-3-yl)-3-ethylurea?
The canonical SMILES for 1-(6-bromo-8-methylisoquinolin-3-yl)-3-ethylurea is CCNC(=O)Nc1cc2cc(Br)cc(C)c2cn1.
What is the InChIKey of 1-(6-bromo-8-methylisoquinolin-3-yl)-3-ethylurea?
The InChIKey is UTEPKNUISBIYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-3-15-13(18)17-12-6-9-5-10(14)4-8(2)11(9)7-16-12/h4-7H,3H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 1-(6-bromo-8-methylisoquinolin-3-yl)-3-ethylurea?
1-(6-bromo-8-methylisoquinolin-3-yl)-3-ethylurea has a molecular weight of 308.18 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-8-methylisoquinolin-3-yl)-3-ethylurea is sourced from PubChem (CID 67449451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).