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

C16H17BrN4O2 — CID 135566647

IUPAC8-bromo-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCN1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)CC1
InChIInChI=1S/C16H17BrN4O2/c1-20-4-6-21(7-5-20)9-13-18-14-11-8-10(17)2-3-12(11)23-15(14)16(22)19-13/h2-3,8H,4-7,9H2,1H3,(H,18,19,22)
InChIKeyOOINHKLROPYETD-UHFFFAOYSA-N
MW377.24 g/mol
LogP2.18
Rot. Bonds2

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

8-bromo-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 135566647) has the molecular formula C16H17BrN4O2 and a molecular weight of 377.24 g/mol. Its IUPAC name is 8-bromo-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-bromo-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID135566647
Molecular FormulaC16H17BrN4O2
Molecular Weight377.24 g/mol
Exact Mass376.05
IUPAC Name8-bromo-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCN1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)CC1
InChIInChI=1S/C16H17BrN4O2/c1-20-4-6-21(7-5-20)9-13-18-14-11-8-10(17)2-3-12(11)23-15(14)16(22)19-13/h2-3,8H,4-7,9H2,1H3,(H,18,19,22)
InChIKeyOOINHKLROPYETD-UHFFFAOYSA-N
XLogP2.18
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-bromo-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 135566647) is 8-bromo-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-bromo-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-bromo-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is CN1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)CC1.
What is the InChIKey of 8-bromo-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is OOINHKLROPYETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O2/c1-20-4-6-21(7-5-20)9-13-18-14-11-8-10(17)2-3-12(11)23-15(14)16(22)19-13/h2-3,8H,4-7,9H2,1H3,(H,18,19,22).
What are the key properties of 8-bromo-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
8-bromo-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 377.24 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135566647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).