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

C15H15BrN4O2 — CID 135867924

IUPAC2-[(3-aminopyrrolidin-1-yl)methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESNC1CCN(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)
InChIKeyHNIDDGUBRPIXPG-UHFFFAOYSA-N
MW363.22 g/mol
LogP1.96
Rot. Bonds2

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

2-[(3-aminopyrrolidin-1-yl)methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 135867924) has the molecular formula C15H15BrN4O2 and a molecular weight of 363.22 g/mol. Its IUPAC name is 2-[(3-aminopyrrolidin-1-yl)methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-aminopyrrolidin-1-yl)methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID135867924
Molecular FormulaC15H15BrN4O2
Molecular Weight363.22 g/mol
Exact Mass362.04
IUPAC Name2-[(3-aminopyrrolidin-1-yl)methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESNC1CCN(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)
InChIKeyHNIDDGUBRPIXPG-UHFFFAOYSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-bromo-2-(morpholin-4-ylmethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867926
8-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 143831045
8-bromo-2-methyl-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135498125
8-chloro-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867984
2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride
CID 137156467
2-(azetidin-3-yl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;dihydrochloride
CID 142704358
2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734963
methyl 1-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperidine-4-carboxylate
CID 135735068
CID 136629678
CID 136629678
8-bromo-2-propan-2-yl-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;ethane
CID 143831013
2-(1-amino-3-phenylpropyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 143830998
8-bromo-2-(4-methylpiperazine-1-carbonyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867943

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminopyrrolidin-1-yl)methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-aminopyrrolidin-1-yl)methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 135867924) is 2-[(3-aminopyrrolidin-1-yl)methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-aminopyrrolidin-1-yl)methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-aminopyrrolidin-1-yl)methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is NC1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1.
What is the InChIKey of 2-[(3-aminopyrrolidin-1-yl)methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is HNIDDGUBRPIXPG-UHFFFAOYSA-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).
What are the key properties of 2-[(3-aminopyrrolidin-1-yl)methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
2-[(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-[(3-aminopyrrolidin-1-yl)methyl]-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135867924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).