2-(2-chloro-6-fluorophenyl)-8-cyclopropyl-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

C19H12ClFN2O2 — CID 135867956

IUPAC2-(2-chloro-6-fluorophenyl)-8-cyclopropyl-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2c(F)cccc2Cl)nc2c1oc1ccc(C3CC3)cc12
InChIInChI=1S/C19H12ClFN2O2/c20-12-2-1-3-13(21)15(12)18-22-16-11-8-10(9-4-5-9)6-7-14(11)25-17(16)19(24)23-18/h1-3,6-9H,4-5H2,(H,22,23,24)
InChIKeyGLWBITRHFXSHPS-UHFFFAOYSA-N
MW354.77 g/mol
LogP5.01
Rot. Bonds2

About 2-(2-chloro-6-fluorophenyl)-8-cyclopropyl-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

2-(2-chloro-6-fluorophenyl)-8-cyclopropyl-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 135867956) has the molecular formula C19H12ClFN2O2 and a molecular weight of 354.77 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-8-cyclopropyl-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-8-cyclopropyl-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID135867956
Molecular FormulaC19H12ClFN2O2
Molecular Weight354.77 g/mol
Exact Mass354.06
IUPAC Name2-(2-chloro-6-fluorophenyl)-8-cyclopropyl-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2c(F)cccc2Cl)nc2c1oc1ccc(C3CC3)cc12
InChIInChI=1S/C19H12ClFN2O2/c20-12-2-1-3-13(21)15(12)18-22-16-11-8-10(9-4-5-9)6-7-14(11)25-17(16)19(24)23-18/h1-3,6-9H,4-5H2,(H,22,23,24)
InChIKeyGLWBITRHFXSHPS-UHFFFAOYSA-N
XLogP5.01
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.77
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-8-cyclopropyl-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-8-cyclopropyl-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 135867956) is 2-(2-chloro-6-fluorophenyl)-8-cyclopropyl-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-8-cyclopropyl-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-8-cyclopropyl-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is O=c1[nH]c(-c2c(F)cccc2Cl)nc2c1oc1ccc(C3CC3)cc12.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-8-cyclopropyl-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is GLWBITRHFXSHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN2O2/c20-12-2-1-3-13(21)15(12)18-22-16-11-8-10(9-4-5-9)6-7-14(11)25-17(16)19(24)23-18/h1-3,6-9H,4-5H2,(H,22,23,24).
What are the key properties of 2-(2-chloro-6-fluorophenyl)-8-cyclopropyl-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
2-(2-chloro-6-fluorophenyl)-8-cyclopropyl-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 354.77 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-8-cyclopropyl-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135867956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).