4-(4-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one

C22H20N4O4 — CID 59535759

IUPAC4-(4-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESO=c1nc(-c2ccc([N+](=O)[O-])cc2)c2oc3ccccc3c2n1CCN1CCCC1
InChIInChI=1S/C22H20N4O4/c27-22-23-19(15-7-9-16(10-8-15)26(28)29)21-20(17-5-1-2-6-18(17)30-21)25(22)14-13-24-11-3-4-12-24/h1-2,5-10H,3-4,11-14H2
InChIKeyOYCRFYKMRAKGQF-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.81
Rot. Bonds5

About 4-(4-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one

4-(4-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one (PubChem CID 59535759) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-(4-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one
PubChem CID59535759
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name4-(4-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESO=c1nc(-c2ccc([N+](=O)[O-])cc2)c2oc3ccccc3c2n1CCN1CCCC1
InChIInChI=1S/C22H20N4O4/c27-22-23-19(15-7-9-16(10-8-15)26(28)29)21-20(17-5-1-2-6-18(17)30-21)25(22)14-13-24-11-3-4-12-24/h1-2,5-10H,3-4,11-14H2
InChIKeyOYCRFYKMRAKGQF-UHFFFAOYSA-N
XLogP3.81
TPSA94.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The IUPAC name of 4-(4-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one (CID 59535759) is 4-(4-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 4-(4-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The canonical SMILES for 4-(4-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one is O=c1nc(-c2ccc([N+](=O)[O-])cc2)c2oc3ccccc3c2n1CCN1CCCC1.
What is the InChIKey of 4-(4-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The InChIKey is OYCRFYKMRAKGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c27-22-23-19(15-7-9-16(10-8-15)26(28)29)21-20(17-5-1-2-6-18(17)30-21)25(22)14-13-24-11-3-4-12-24/h1-2,5-10H,3-4,11-14H2.
What are the key properties of 4-(4-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
4-(4-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one has a molecular weight of 404.43 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 59535759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).