3-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride

C17H19ClN4O3 — CID 119633290

About 3-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride

3-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride (PubChem CID 119633290) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is 3-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
• PubChem CID: 119633290
• Molecular Formula: C17H19ClN4O3
• Molecular Weight: 362.82 g/mol
• Exact Mass: 362.11
• IUPAC Name: 3-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
• SMILES: Cl.NCC1CCCN1C(=O)Cn1cnc2c(oc3ccccc32)c1=O
• InChI: InChI=1S/C17H18N4O3.ClH/c18-8-11-4-3-7-21(11)14(22)9-20-10-19-15-12-5-1-2-6-13(12)24-16(15)17(20)23;/h1-2,5-6,10-11H,3-4,7-9,18H2;1H
• InChIKey: ICGNGQHRGSYZBP-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 94.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.82
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride?

The IUPAC name of 3-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride (CID 119633290) is 3-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride.

What is the SMILES notation for 3-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride?

The canonical SMILES for 3-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride is Cl.NCC1CCCN1C(=O)Cn1cnc2c(oc3ccccc32)c1=O.

What is the InChIKey of 3-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride?

The InChIKey is ICGNGQHRGSYZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3.ClH/c18-8-11-4-3-7-21(11)14(22)9-20-10-19-15-12-5-1-2-6-13(12)24-16(15)17(20)23;/h1-2,5-6,10-11H,3-4,7-9,18H2;1H.

What are the key properties of 3-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride?

3-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride has a molecular weight of 362.82 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 119633290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).