2-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

C15H15BrN4O2 — CID 135867940

IUPAC2-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESN[C@@H]1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1
InChIInChI=1S/C15H15BrN4O2/c16-8-1-2-11-10(5-8)13-14(22-11)15(21)19-12(18-13)7-20-4-3-9(17)6-20/h1-2,5,9H,3-4,6-7,17H2,(H,18,19,21)/t9-/m1/s1
InChIKeyHNIDDGUBRPIXPG-SECBINFHSA-N
MW363.22 g/mol
LogP1.96
Rot. Bonds2

About 2-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

2-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 135867940) has the molecular formula C15H15BrN4O2 and a molecular weight of 363.22 g/mol. Its IUPAC name is 2-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID135867940
Molecular FormulaC15H15BrN4O2
Molecular Weight363.22 g/mol
Exact Mass362.04
IUPAC Name2-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESN[C@@H]1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1
InChIInChI=1S/C15H15BrN4O2/c16-8-1-2-11-10(5-8)13-14(22-11)15(21)19-12(18-13)7-20-4-3-9(17)6-20/h1-2,5,9H,3-4,6-7,17H2,(H,18,19,21)/t9-/m1/s1
InChIKeyHNIDDGUBRPIXPG-SECBINFHSA-N
XLogP1.96
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 135867940) is 2-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is N[C@@H]1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1.
What is the InChIKey of 2-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is HNIDDGUBRPIXPG-SECBINFHSA-N. The full InChI is InChI=1S/C15H15BrN4O2/c16-8-1-2-11-10(5-8)13-14(22-11)15(21)19-12(18-13)7-20-4-3-9(17)6-20/h1-2,5,9H,3-4,6-7,17H2,(H,18,19,21)/t9-/m1/s1.
What are the key properties of 2-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
2-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 363.22 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135867940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).