8-bromo-2-(4-piperazin-1-ylphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride

C20H18BrClN4O2 — CID 141244100

IUPAC8-bromo-2-(4-piperazin-1-ylphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(-c2ccc(N3CCNCC3)cc2)nc2c1oc1ccc(Br)cc12
InChIInChI=1S/C20H17BrN4O2.ClH/c21-13-3-6-16-15(11-13)17-18(27-16)20(26)24-19(23-17)12-1-4-14(5-2-12)25-9-7-22-8-10-25;/h1-6,11,22H,7-10H2,(H,23,24,26);1H
InChIKeyITYJLLBEQNCHLP-UHFFFAOYSA-N
MW461.75 g/mol
LogP3.93
Rot. Bonds2

About 8-bromo-2-(4-piperazin-1-ylphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride

8-bromo-2-(4-piperazin-1-ylphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride (PubChem CID 141244100) has the molecular formula C20H18BrClN4O2 and a molecular weight of 461.75 g/mol. Its IUPAC name is 8-bromo-2-(4-piperazin-1-ylphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name8-bromo-2-(4-piperazin-1-ylphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
PubChem CID141244100
Molecular FormulaC20H18BrClN4O2
Molecular Weight461.75 g/mol
Exact Mass460.03
IUPAC Name8-bromo-2-(4-piperazin-1-ylphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(-c2ccc(N3CCNCC3)cc2)nc2c1oc1ccc(Br)cc12
InChIInChI=1S/C20H17BrN4O2.ClH/c21-13-3-6-16-15(11-13)17-18(27-16)20(26)24-19(23-17)12-1-4-14(5-2-12)25-9-7-22-8-10-25;/h1-6,11,22H,7-10H2,(H,23,24,26);1H
InChIKeyITYJLLBEQNCHLP-UHFFFAOYSA-N
XLogP3.93
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.75
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-bromo-2-(4-chlorophenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867950
8-bromo-2-(morpholin-4-ylmethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867926
2-(azetidin-3-yl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;dihydrochloride
CID 142704358
8-bromo-2-(2-hydroxyphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867999
8-bromo-2-methyl-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135498125
8-bromo-2-(2-chlorophenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135566645
8-bromo-2-(2-iodophenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867908
8-bromo-2-(2-methylphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;ethane
CID 143831080
8-bromo-2-[2-chloro-5-(2H-pyridin-1-yl)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 154504995
8-bromo-2-(2,3-dichlorophenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867997
2-(4-amino-2-methylphenyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135868000
8-bromo-2-[3-[2-(cyclohexylamino)propan-2-yl]phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 143831091

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-(4-piperazin-1-ylphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride?
The IUPAC name of 8-bromo-2-(4-piperazin-1-ylphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride (CID 141244100) is 8-bromo-2-(4-piperazin-1-ylphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for 8-bromo-2-(4-piperazin-1-ylphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 8-bromo-2-(4-piperazin-1-ylphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride is Cl.O=c1[nH]c(-c2ccc(N3CCNCC3)cc2)nc2c1oc1ccc(Br)cc12.
What is the InChIKey of 8-bromo-2-(4-piperazin-1-ylphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride?
The InChIKey is ITYJLLBEQNCHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O2.ClH/c21-13-3-6-16-15(11-13)17-18(27-16)20(26)24-19(23-17)12-1-4-14(5-2-12)25-9-7-22-8-10-25;/h1-6,11,22H,7-10H2,(H,23,24,26);1H.
What are the key properties of 8-bromo-2-(4-piperazin-1-ylphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride?
8-bromo-2-(4-piperazin-1-ylphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride has a molecular weight of 461.75 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-(4-piperazin-1-ylphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 141244100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).