8-bromo-2-[2-chloro-5-(2H-pyridin-1-yl)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

C21H13BrClN3O2 — CID 154504995

IUPAC8-bromo-2-[2-chloro-5-(2H-pyridin-1-yl)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cc(N3C=CC=CC3)ccc2Cl)nc2c1oc1ccc(Br)cc12
InChIInChI=1S/C21H13BrClN3O2/c22-12-4-7-17-15(10-12)18-19(28-17)21(27)25-20(24-18)14-11-13(5-6-16(14)23)26-8-2-1-3-9-26/h1-8,10-11H,9H2,(H,24,25,27)
InChIKeyWEADEXSZFGXFNA-UHFFFAOYSA-N
MW454.71 g/mol
LogP5.64
Rot. Bonds2

About 8-bromo-2-[2-chloro-5-(2H-pyridin-1-yl)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

8-bromo-2-[2-chloro-5-(2H-pyridin-1-yl)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 154504995) has the molecular formula C21H13BrClN3O2 and a molecular weight of 454.71 g/mol. Its IUPAC name is 8-bromo-2-[2-chloro-5-(2H-pyridin-1-yl)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-bromo-2-[2-chloro-5-(2H-pyridin-1-yl)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID154504995
Molecular FormulaC21H13BrClN3O2
Molecular Weight454.71 g/mol
Exact Mass452.99
IUPAC Name8-bromo-2-[2-chloro-5-(2H-pyridin-1-yl)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cc(N3C=CC=CC3)ccc2Cl)nc2c1oc1ccc(Br)cc12
InChIInChI=1S/C21H13BrClN3O2/c22-12-4-7-17-15(10-12)18-19(28-17)21(27)25-20(24-18)14-11-13(5-6-16(14)23)26-8-2-1-3-9-26/h1-8,10-11H,9H2,(H,24,25,27)
InChIKeyWEADEXSZFGXFNA-UHFFFAOYSA-N
XLogP5.64
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.71
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[2-chloro-5-(2H-pyridin-1-yl)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-bromo-2-[2-chloro-5-(2H-pyridin-1-yl)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 154504995) is 8-bromo-2-[2-chloro-5-(2H-pyridin-1-yl)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-bromo-2-[2-chloro-5-(2H-pyridin-1-yl)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-bromo-2-[2-chloro-5-(2H-pyridin-1-yl)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is O=c1[nH]c(-c2cc(N3C=CC=CC3)ccc2Cl)nc2c1oc1ccc(Br)cc12.
What is the InChIKey of 8-bromo-2-[2-chloro-5-(2H-pyridin-1-yl)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is WEADEXSZFGXFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrClN3O2/c22-12-4-7-17-15(10-12)18-19(28-17)21(27)25-20(24-18)14-11-13(5-6-16(14)23)26-8-2-1-3-9-26/h1-8,10-11H,9H2,(H,24,25,27).
What are the key properties of 8-bromo-2-[2-chloro-5-(2H-pyridin-1-yl)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
8-bromo-2-[2-chloro-5-(2H-pyridin-1-yl)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 454.71 g/mol, XLogP of 5.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[2-chloro-5-(2H-pyridin-1-yl)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 154504995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).