1-[(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid

C16H14BrN3O4 — CID 135867931

IUPAC1-[(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1
InChIInChI=1S/C16H14BrN3O4/c17-9-1-2-11-10(5-9)13-14(24-11)15(21)19-12(18-13)7-20-4-3-8(6-20)16(22)23/h1-2,5,8H,3-4,6-7H2,(H,22,23)(H,18,19,21)
InChIKeyXQEZXMGUDOPHOF-UHFFFAOYSA-N
MW392.21 g/mol
LogP2.34
Rot. Bonds3

About 1-[(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid

1-[(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 135867931) has the molecular formula C16H14BrN3O4 and a molecular weight of 392.21 g/mol. Its IUPAC name is 1-[(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID135867931
Molecular FormulaC16H14BrN3O4
Molecular Weight392.21 g/mol
Exact Mass391.02
IUPAC Name1-[(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1
InChIInChI=1S/C16H14BrN3O4/c17-9-1-2-11-10(5-9)13-14(24-11)15(21)19-12(18-13)7-20-4-3-8(6-20)16(22)23/h1-2,5,8H,3-4,6-7H2,(H,22,23)(H,18,19,21)
InChIKeyXQEZXMGUDOPHOF-UHFFFAOYSA-N
XLogP2.34
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-Bromanyl-2-[(4-Methylpiperazin-1-Yl)methyl]-3h-[1]benzofuro[3,2-D]pyrimidin-4-One
CID 135566647
8-Bromanyl-2-[[(3s)-3-Oxidanylpyrrolidin-1-Yl]methyl]-3h-[1]benzofuro[3,2-D]pyrimidin-4-One
CID 135566648
8-bromo-2-[(2S)-pyrrolidin-2-yl][1]benzofuro[3,2-d]pyrimidin-4(3H)-one
CID 136190013
8-Bromo[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
CID 135461314
8-bromo-2-[1-(4-methylpiperazin-1-yl)ethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867902
2-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867940
2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867941
8-bromo-2-(2-propan-2-ylphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867954
8-bromo-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl][1]benzofuro[3,2-d]pyrimidin-4(3H)-one
CID 135867977
8-bromo-2-(piperidin-1-ylmethyl)[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
CID 135867981
8-bromo-2-(pyrrolidin-1-ylmethyl)[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
CID 135930672
2-Azetidin-3-yl-8-bromo[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
CID 136189673

Frequently Asked Questions

What is the IUPAC name of 1-[(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid (CID 135867931) is 1-[(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1.
What is the InChIKey of 1-[(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XQEZXMGUDOPHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O4/c17-9-1-2-11-10(5-9)13-14(24-11)15(21)19-12(18-13)7-20-4-3-8(6-20)16(22)23/h1-2,5,8H,3-4,6-7H2,(H,22,23)(H,18,19,21).
What are the key properties of 1-[(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid?
1-[(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 392.21 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135867931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).