8-bromo-2-[1-(4-methylpiperazin-1-yl)ethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

C17H19BrN4O2 — CID 135867902

IUPAC8-bromo-2-[1-(4-methylpiperazin-1-yl)ethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCC(c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1)N1CCN(C)CC1
InChIInChI=1S/C17H19BrN4O2/c1-10(22-7-5-21(2)6-8-22)16-19-14-12-9-11(18)3-4-13(12)24-15(14)17(23)20-16/h3-4,9-10H,5-8H2,1-2H3,(H,19,20,23)
InChIKeySLRQWILFIQMPFZ-UHFFFAOYSA-N
MW391.27 g/mol
LogP2.74
Rot. Bonds2

About 8-bromo-2-[1-(4-methylpiperazin-1-yl)ethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

8-bromo-2-[1-(4-methylpiperazin-1-yl)ethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 135867902) has the molecular formula C17H19BrN4O2 and a molecular weight of 391.27 g/mol. Its IUPAC name is 8-bromo-2-[1-(4-methylpiperazin-1-yl)ethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-bromo-2-[1-(4-methylpiperazin-1-yl)ethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID135867902
Molecular FormulaC17H19BrN4O2
Molecular Weight391.27 g/mol
Exact Mass390.07
IUPAC Name8-bromo-2-[1-(4-methylpiperazin-1-yl)ethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCC(c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1)N1CCN(C)CC1
InChIInChI=1S/C17H19BrN4O2/c1-10(22-7-5-21(2)6-8-22)16-19-14-12-9-11(18)3-4-13(12)24-15(14)17(23)20-16/h3-4,9-10H,5-8H2,1-2H3,(H,19,20,23)
InChIKeySLRQWILFIQMPFZ-UHFFFAOYSA-N
XLogP2.74
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[1-(4-methylpiperazin-1-yl)ethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-bromo-2-[1-(4-methylpiperazin-1-yl)ethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 135867902) is 8-bromo-2-[1-(4-methylpiperazin-1-yl)ethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-bromo-2-[1-(4-methylpiperazin-1-yl)ethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-bromo-2-[1-(4-methylpiperazin-1-yl)ethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is CC(c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1)N1CCN(C)CC1.
What is the InChIKey of 8-bromo-2-[1-(4-methylpiperazin-1-yl)ethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is SLRQWILFIQMPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O2/c1-10(22-7-5-21(2)6-8-22)16-19-14-12-9-11(18)3-4-13(12)24-15(14)17(23)20-16/h3-4,9-10H,5-8H2,1-2H3,(H,19,20,23).
What are the key properties of 8-bromo-2-[1-(4-methylpiperazin-1-yl)ethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
8-bromo-2-[1-(4-methylpiperazin-1-yl)ethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 391.27 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[1-(4-methylpiperazin-1-yl)ethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135867902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).