2-(butylamino)-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-one

C20H18FN3O2 — CID 45104395

IUPAC2-(butylamino)-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCCCCNc1nc2c(oc3ccccc32)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O2/c1-2-3-12-22-20-23-17-15-6-4-5-7-16(15)26-18(17)19(25)24(20)14-10-8-13(21)9-11-14/h4-11H,2-3,12H2,1H3,(H,22,23)
InChIKeyPEEYBOQODKRPTE-UHFFFAOYSA-N
MW351.38 g/mol
LogP4.48
Rot. Bonds5

About 2-(butylamino)-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-one

2-(butylamino)-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 45104395) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-(butylamino)-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(butylamino)-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID45104395
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name2-(butylamino)-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCCCCNc1nc2c(oc3ccccc32)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O2/c1-2-3-12-22-20-23-17-15-6-4-5-7-16(15)26-18(17)19(25)24(20)14-10-8-13(21)9-11-14/h4-11H,2-3,12H2,1H3,(H,22,23)
InChIKeyPEEYBOQODKRPTE-UHFFFAOYSA-N
XLogP4.48
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(butylamino)-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 45104395) is 2-(butylamino)-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(butylamino)-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(butylamino)-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-one is CCCCNc1nc2c(oc3ccccc32)c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 2-(butylamino)-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is PEEYBOQODKRPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-2-3-12-22-20-23-17-15-6-4-5-7-16(15)26-18(17)19(25)24(20)14-10-8-13(21)9-11-14/h4-11H,2-3,12H2,1H3,(H,22,23).
What are the key properties of 2-(butylamino)-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-one?
2-(butylamino)-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 351.38 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 45104395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).