2-(azetidin-3-yl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;dihydrochloride

C13H12BrCl2N3O2 — CID 142704358

IUPAC2-(azetidin-3-yl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;dihydrochloride
SMILESCl.Cl.O=c1[nH]c(C2CNC2)nc2c1oc1ccc(Br)cc12
InChIInChI=1S/C13H10BrN3O2.2ClH/c14-7-1-2-9-8(3-7)10-11(19-9)13(18)17-12(16-10)6-4-15-5-6;;/h1-3,6,15H,4-5H2,(H,16,17,18);2*1H
InChIKeyGPFJMWSPMQFLIJ-UHFFFAOYSA-N
MW393.07 g/mol
LogP2.96
Rot. Bonds1

About 2-(azetidin-3-yl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;dihydrochloride

2-(azetidin-3-yl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;dihydrochloride (PubChem CID 142704358) has the molecular formula C13H12BrCl2N3O2 and a molecular weight of 393.07 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;dihydrochloride.

Molecular Properties

Compound Name2-(azetidin-3-yl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;dihydrochloride
PubChem CID142704358
Molecular FormulaC13H12BrCl2N3O2
Molecular Weight393.07 g/mol
Exact Mass390.95
IUPAC Name2-(azetidin-3-yl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;dihydrochloride
SMILESCl.Cl.O=c1[nH]c(C2CNC2)nc2c1oc1ccc(Br)cc12
InChIInChI=1S/C13H10BrN3O2.2ClH/c14-7-1-2-9-8(3-7)10-11(19-9)13(18)17-12(16-10)6-4-15-5-6;;/h1-3,6,15H,4-5H2,(H,16,17,18);2*1H
InChIKeyGPFJMWSPMQFLIJ-UHFFFAOYSA-N
XLogP2.96
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.07
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-bromo-2-methyl-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135498125
8-bromo-2-propan-2-yl-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;ethane
CID 143831013
8-bromo-2-(4-chlorophenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867950
8-bromo-2-(4-piperazin-1-ylphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
CID 141244100
8-bromo-2-(morpholin-4-ylmethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867926
8-bromo-2-(2-hydroxyphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867999
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
2-[(3-aminopyrrolidin-1-yl)methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867924
8-bromo-2-(2-methylphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;ethane
CID 143831080
8-bromo-2-(4-methylpiperazine-1-carbonyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867943
8-bromo-2-(2,3-dichlorophenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867997

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;dihydrochloride?
The IUPAC name of 2-(azetidin-3-yl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;dihydrochloride (CID 142704358) is 2-(azetidin-3-yl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;dihydrochloride.
What is the SMILES notation for 2-(azetidin-3-yl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;dihydrochloride?
The canonical SMILES for 2-(azetidin-3-yl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;dihydrochloride is Cl.Cl.O=c1[nH]c(C2CNC2)nc2c1oc1ccc(Br)cc12.
What is the InChIKey of 2-(azetidin-3-yl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;dihydrochloride?
The InChIKey is GPFJMWSPMQFLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O2.2ClH/c14-7-1-2-9-8(3-7)10-11(19-9)13(18)17-12(16-10)6-4-15-5-6;;/h1-3,6,15H,4-5H2,(H,16,17,18);2*1H.
What are the key properties of 2-(azetidin-3-yl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;dihydrochloride?
2-(azetidin-3-yl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;dihydrochloride has a molecular weight of 393.07 g/mol, XLogP of 2.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;dihydrochloride is sourced from PubChem (CID 142704358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).