3-(4-chlorophenyl)-2-[di(propan-2-yl)amino]-[1]benzofuro[3,2-d]pyrimidin-4-one

C22H22ClN3O2 — CID 91331307

About 3-(4-chlorophenyl)-2-[di(propan-2-yl)amino]-[1]benzofuro[3,2-d]pyrimidin-4-one

3-(4-chlorophenyl)-2-[di(propan-2-yl)amino]-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 91331307) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[di(propan-2-yl)amino]-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-2-[di(propan-2-yl)amino]-[1]benzofuro[3,2-d]pyrimidin-4-one
• PubChem CID: 91331307
• Molecular Formula: C22H22ClN3O2
• Molecular Weight: 395.89 g/mol
• Exact Mass: 395.14
• IUPAC Name: 3-(4-chlorophenyl)-2-[di(propan-2-yl)amino]-[1]benzofuro[3,2-d]pyrimidin-4-one
• SMILES: CC(C)N(c1nc2c(oc3ccccc32)c(=O)n1-c1ccc(Cl)cc1)C(C)C
• InChI: InChI=1S/C22H22ClN3O2/c1-13(2)25(14(3)4)22-24-19-17-7-5-6-8-18(17)28-20(19)21(27)26(22)16-11-9-15(23)10-12-16/h5-14H,1-4H3
• InChIKey: ZMWVHOJGNOERGH-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 51.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.89
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[di(propan-2-yl)amino]-[1]benzofuro[3,2-d]pyrimidin-4-one?

The IUPAC name of 3-(4-chlorophenyl)-2-[di(propan-2-yl)amino]-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 91331307) is 3-(4-chlorophenyl)-2-[di(propan-2-yl)amino]-[1]benzofuro[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 3-(4-chlorophenyl)-2-[di(propan-2-yl)amino]-[1]benzofuro[3,2-d]pyrimidin-4-one?

The canonical SMILES for 3-(4-chlorophenyl)-2-[di(propan-2-yl)amino]-[1]benzofuro[3,2-d]pyrimidin-4-one is CC(C)N(c1nc2c(oc3ccccc32)c(=O)n1-c1ccc(Cl)cc1)C(C)C.

What is the InChIKey of 3-(4-chlorophenyl)-2-[di(propan-2-yl)amino]-[1]benzofuro[3,2-d]pyrimidin-4-one?

The InChIKey is ZMWVHOJGNOERGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-13(2)25(14(3)4)22-24-19-17-7-5-6-8-18(17)28-20(19)21(27)26(22)16-11-9-15(23)10-12-16/h5-14H,1-4H3.

What are the key properties of 3-(4-chlorophenyl)-2-[di(propan-2-yl)amino]-[1]benzofuro[3,2-d]pyrimidin-4-one?

3-(4-chlorophenyl)-2-[di(propan-2-yl)amino]-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 395.89 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-2-[di(propan-2-yl)amino]-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 91331307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).