3-[(4-bromophenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one

C17H11BrN2O2 — CID 4048774

IUPAC3-[(4-bromophenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1c2oc3ccccc3c2ncn1Cc1ccc(Br)cc1
InChIInChI=1S/C17H11BrN2O2/c18-12-7-5-11(6-8-12)9-20-10-19-15-13-3-1-2-4-14(13)22-16(15)17(20)21/h1-8,10H,9H2
InChIKeyTXLFHJDBPDMWDD-UHFFFAOYSA-N
MW355.19 g/mol
LogP3.95
Rot. Bonds2

About 3-[(4-bromophenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one

3-[(4-bromophenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 4048774) has the molecular formula C17H11BrN2O2 and a molecular weight of 355.19 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID4048774
Molecular FormulaC17H11BrN2O2
Molecular Weight355.19 g/mol
Exact Mass354.00
IUPAC Name3-[(4-bromophenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1c2oc3ccccc3c2ncn1Cc1ccc(Br)cc1
InChIInChI=1S/C17H11BrN2O2/c18-12-7-5-11(6-8-12)9-20-10-19-15-13-3-1-2-4-14(13)22-16(15)17(20)21/h1-8,10H,9H2
InChIKeyTXLFHJDBPDMWDD-UHFFFAOYSA-N
XLogP3.95
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(4-bromophenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 4048774) is 3-[(4-bromophenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is O=c1c2oc3ccccc3c2ncn1Cc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is TXLFHJDBPDMWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O2/c18-12-7-5-11(6-8-12)9-20-10-19-15-13-3-1-2-4-14(13)22-16(15)17(20)21/h1-8,10H,9H2.
What are the key properties of 3-[(4-bromophenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
3-[(4-bromophenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 355.19 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4048774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).