1-(6-bromo-8-chloroisoquinolin-3-yl)-3-propan-2-ylurea

C13H13BrClN3O — CID 135342917

IUPAC1-(6-bromo-8-chloroisoquinolin-3-yl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1cc2cc(Br)cc(Cl)c2cn1
InChIInChI=1S/C13H13BrClN3O/c1-7(2)17-13(19)18-12-4-8-3-9(14)5-11(15)10(8)6-16-12/h3-7H,1-2H3,(H2,16,17,18,19)
InChIKeyBDASZCRSCWBPRV-UHFFFAOYSA-N
MW342.62 g/mol
LogP4.18
Rot. Bonds2

About 1-(6-bromo-8-chloroisoquinolin-3-yl)-3-propan-2-ylurea

1-(6-bromo-8-chloroisoquinolin-3-yl)-3-propan-2-ylurea (PubChem CID 135342917) has the molecular formula C13H13BrClN3O and a molecular weight of 342.62 g/mol. Its IUPAC name is 1-(6-bromo-8-chloroisoquinolin-3-yl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(6-bromo-8-chloroisoquinolin-3-yl)-3-propan-2-ylurea
PubChem CID135342917
Molecular FormulaC13H13BrClN3O
Molecular Weight342.62 g/mol
Exact Mass340.99
IUPAC Name1-(6-bromo-8-chloroisoquinolin-3-yl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1cc2cc(Br)cc(Cl)c2cn1
InChIInChI=1S/C13H13BrClN3O/c1-7(2)17-13(19)18-12-4-8-3-9(14)5-11(15)10(8)6-16-12/h3-7H,1-2H3,(H2,16,17,18,19)
InChIKeyBDASZCRSCWBPRV-UHFFFAOYSA-N
XLogP4.18
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.62
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(6-bromo-8-chloroisoquinolin-3-yl)-1-fluorocyclopropane-1-carboxamide
CID 174998508
N-(6-bromo-8-chloroisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 135342509
1-(6-bromo-8-methylisoquinolin-3-yl)-3-ethylurea
CID 67449451
5-bromo-3-chloro-N-propan-2-ylpyridine-2-carboxamide
CID 155923574
1-(5-bromo-3-methyl-2-pyridinyl)-3-propan-2-ylurea
CID 83170861
1-[5-(2,5-dichloroanilino)-2-pyridinyl]-3-propan-2-ylurea
CID 113036774
1-(2,6-dichloro-4-fluorophenyl)-3-propan-2-ylurea
CID 116657360
1-(7-bromoquinazolin-2-yl)-3-propan-2-ylurea
CID 156770203
1-(8-chloro-7-fluoro-6-iodoisoquinolin-3-yl)-3-methylurea
CID 135343568
1-[6-(2,4-dichloroanilino)-3-pyridinyl]-3-propan-2-ylurea
CID 113022247
2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61186263
2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 28536385

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-8-chloroisoquinolin-3-yl)-3-propan-2-ylurea?
The IUPAC name of 1-(6-bromo-8-chloroisoquinolin-3-yl)-3-propan-2-ylurea (CID 135342917) is 1-(6-bromo-8-chloroisoquinolin-3-yl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(6-bromo-8-chloroisoquinolin-3-yl)-3-propan-2-ylurea?
The canonical SMILES for 1-(6-bromo-8-chloroisoquinolin-3-yl)-3-propan-2-ylurea is CC(C)NC(=O)Nc1cc2cc(Br)cc(Cl)c2cn1.
What is the InChIKey of 1-(6-bromo-8-chloroisoquinolin-3-yl)-3-propan-2-ylurea?
The InChIKey is BDASZCRSCWBPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3O/c1-7(2)17-13(19)18-12-4-8-3-9(14)5-11(15)10(8)6-16-12/h3-7H,1-2H3,(H2,16,17,18,19).
What are the key properties of 1-(6-bromo-8-chloroisoquinolin-3-yl)-3-propan-2-ylurea?
1-(6-bromo-8-chloroisoquinolin-3-yl)-3-propan-2-ylurea has a molecular weight of 342.62 g/mol, XLogP of 4.18, 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-chloroisoquinolin-3-yl)-3-propan-2-ylurea is sourced from PubChem (CID 135342917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).