4-[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine

C20H18FN4O+ — CID 4979349

IUPAC4-[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESFc1ccccc1[NH+]1CCN(c2ncnc3c2oc2ccccc23)CC1
InChIInChI=1S/C20H17FN4O/c21-15-6-2-3-7-16(15)24-9-11-25(12-10-24)20-19-18(22-13-23-20)14-5-1-4-8-17(14)26-19/h1-8,13H,9-12H2/p+1
InChIKeyGSBVYIHQPDMAED-UHFFFAOYSA-O
MW349.39 g/mol
LogP2.55
Rot. Bonds2

About 4-[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine

4-[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 4979349) has the molecular formula C20H18FN4O+ and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID4979349
Molecular FormulaC20H18FN4O+
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name4-[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESFc1ccccc1[NH+]1CCN(c2ncnc3c2oc2ccccc23)CC1
InChIInChI=1S/C20H17FN4O/c21-15-6-2-3-7-16(15)24-9-11-25(12-10-24)20-19-18(22-13-23-20)14-5-1-4-8-17(14)26-19/h1-8,13H,9-12H2/p+1
InChIKeyGSBVYIHQPDMAED-UHFFFAOYSA-O
XLogP2.55
TPSA46.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 4979349) is 4-[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine is Fc1ccccc1[NH+]1CCN(c2ncnc3c2oc2ccccc23)CC1.
What is the InChIKey of 4-[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is GSBVYIHQPDMAED-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17FN4O/c21-15-6-2-3-7-16(15)24-9-11-25(12-10-24)20-19-18(22-13-23-20)14-5-1-4-8-17(14)26-19/h1-8,13H,9-12H2/p+1.
What are the key properties of 4-[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
4-[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 349.39 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 4979349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).