4-(4-aminophenyl)-8-bromo-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one

C19H16BrN3O3 — CID 59535793

IUPAC4-(4-aminophenyl)-8-bromo-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCOCCn1c(=O)nc(-c2ccc(N)cc2)c2oc3ccc(Br)cc3c21
InChIInChI=1S/C19H16BrN3O3/c1-25-9-8-23-17-14-10-12(20)4-7-15(14)26-18(17)16(22-19(23)24)11-2-5-13(21)6-3-11/h2-7,10H,8-9,21H2,1H3
InChIKeyCXNOQEQFOMNHBQ-UHFFFAOYSA-N
MW414.26 g/mol
LogP3.80
Rot. Bonds4

About 4-(4-aminophenyl)-8-bromo-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one

4-(4-aminophenyl)-8-bromo-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one (PubChem CID 59535793) has the molecular formula C19H16BrN3O3 and a molecular weight of 414.26 g/mol. Its IUPAC name is 4-(4-aminophenyl)-8-bromo-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-(4-aminophenyl)-8-bromo-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one
PubChem CID59535793
Molecular FormulaC19H16BrN3O3
Molecular Weight414.26 g/mol
Exact Mass413.04
IUPAC Name4-(4-aminophenyl)-8-bromo-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCOCCn1c(=O)nc(-c2ccc(N)cc2)c2oc3ccc(Br)cc3c21
InChIInChI=1S/C19H16BrN3O3/c1-25-9-8-23-17-14-10-12(20)4-7-15(14)26-18(17)16(22-19(23)24)11-2-5-13(21)6-3-11/h2-7,10H,8-9,21H2,1H3
InChIKeyCXNOQEQFOMNHBQ-UHFFFAOYSA-N
XLogP3.80
TPSA83.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-8-bromo-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The IUPAC name of 4-(4-aminophenyl)-8-bromo-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one (CID 59535793) is 4-(4-aminophenyl)-8-bromo-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 4-(4-aminophenyl)-8-bromo-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The canonical SMILES for 4-(4-aminophenyl)-8-bromo-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one is COCCn1c(=O)nc(-c2ccc(N)cc2)c2oc3ccc(Br)cc3c21.
What is the InChIKey of 4-(4-aminophenyl)-8-bromo-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The InChIKey is CXNOQEQFOMNHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O3/c1-25-9-8-23-17-14-10-12(20)4-7-15(14)26-18(17)16(22-19(23)24)11-2-5-13(21)6-3-11/h2-7,10H,8-9,21H2,1H3.
What are the key properties of 4-(4-aminophenyl)-8-bromo-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
4-(4-aminophenyl)-8-bromo-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one has a molecular weight of 414.26 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-8-bromo-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 59535793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).