4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one;hydrochloride

C22H24ClN3O6 — CID 171059390

About 4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one;hydrochloride

4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one;hydrochloride (PubChem CID 171059390) has the molecular formula C22H24ClN3O6 and a molecular weight of 461.90 g/mol. Its IUPAC name is 4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one;hydrochloride.

Molecular Properties

• Compound Name: 4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one;hydrochloride
• PubChem CID: 171059390
• Molecular Formula: C22H24ClN3O6
• Molecular Weight: 461.90 g/mol
• Exact Mass: 461.14
• IUPAC Name: 4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one;hydrochloride
• SMILES: COc1cc2cc3c(c(-c4cnc(N(CCO)CCO)nc4)c2cc1OC)C(=O)OC3.Cl
• InChI: InChI=1S/C22H23N3O6.ClH/c1-29-17-8-13-7-14-12-31-21(28)20(14)19(16(13)9-18(17)30-2)15-10-23-22(24-11-15)25(3-5-26)4-6-27;/h7-11,26-27H,3-6,12H2,1-2H3;1H
• InChIKey: JDVBBWHKCYAVMA-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 114.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.90
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one;hydrochloride?

The IUPAC name of 4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one;hydrochloride (CID 171059390) is 4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one;hydrochloride.

What is the SMILES notation for 4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one;hydrochloride?

The canonical SMILES for 4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one;hydrochloride is COc1cc2cc3c(c(-c4cnc(N(CCO)CCO)nc4)c2cc1OC)C(=O)OC3.Cl.

What is the InChIKey of 4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one;hydrochloride?

The InChIKey is JDVBBWHKCYAVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6.ClH/c1-29-17-8-13-7-14-12-31-21(28)20(14)19(16(13)9-18(17)30-2)15-10-23-22(24-11-15)25(3-5-26)4-6-27;/h7-11,26-27H,3-6,12H2,1-2H3;1H.

What are the key properties of 4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one;hydrochloride?

4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one;hydrochloride has a molecular weight of 461.90 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one;hydrochloride is sourced from PubChem (CID 171059390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).