2-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

C20H21N4O2+ — CID 135751423

About 2-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

2-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 135751423) has the molecular formula C20H21N4O2+ and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
• PubChem CID: 135751423
• Molecular Formula: C20H21N4O2+
• Molecular Weight: 349.41 g/mol
• Exact Mass: 349.17
• IUPAC Name: 2-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
• SMILES: Cn1cccc1[C@H]1CCC[NH+]1Cc1nc2c(oc3ccccc32)c(=O)[nH]1
• InChI: InChI=1S/C20H20N4O2/c1-23-10-4-7-14(23)15-8-5-11-24(15)12-17-21-18-13-6-2-3-9-16(13)26-19(18)20(25)22-17/h2-4,6-7,9-10,15H,5,8,11-12H2,1H3,(H,21,22,25)/p+1/t15-/m1/s1
• InChIKey: IHVDWUHWQBMTSN-OAHLLOKOSA-O
• XLogP: 1.93
• TPSA: 68.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.41
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?

The IUPAC name of 2-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 135751423) is 2-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 2-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?

The canonical SMILES for 2-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is Cn1cccc1[C@H]1CCC[NH+]1Cc1nc2c(oc3ccccc32)c(=O)[nH]1.

What is the InChIKey of 2-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?

The InChIKey is IHVDWUHWQBMTSN-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H20N4O2/c1-23-10-4-7-14(23)15-8-5-11-24(15)12-17-21-18-13-6-2-3-9-16(13)26-19(18)20(25)22-17/h2-4,6-7,9-10,15H,5,8,11-12H2,1H3,(H,21,22,25)/p+1/t15-/m1/s1.

What are the key properties of 2-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?

2-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 349.41 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135751423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).