2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]quinazolin-4-one

C35H41ClN6O4 — CID 72950553

About 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]quinazolin-4-one

2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]quinazolin-4-one (PubChem CID 72950553) has the molecular formula C35H41ClN6O4 and a molecular weight of 645.20 g/mol. Its IUPAC name is 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]quinazolin-4-one
• PubChem CID: 72950553
• Molecular Formula: C35H41ClN6O4
• Molecular Weight: 645.20 g/mol
• Exact Mass: 644.29
• IUPAC Name: 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]quinazolin-4-one
• SMILES: CC(C)Oc1ccc(N2CCN(C)CC2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
• InChI: InChI=1S/C35H41ClN6O4/c1-25(2)46-32-13-10-27(40-18-14-38(3)15-19-40)22-31(32)42-33(37-30-7-5-4-6-29(30)35(42)44)23-39-16-20-41(21-17-39)34(43)24-45-28-11-8-26(36)9-12-28/h4-13,22,25H,14-21,23-24H2,1-3H3
• InChIKey: NACMFEBFSIJWNS-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 83.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.20
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]quinazolin-4-one?

The IUPAC name of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]quinazolin-4-one (CID 72950553) is 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]quinazolin-4-one.

What is the SMILES notation for 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]quinazolin-4-one?

The canonical SMILES for 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]quinazolin-4-one is CC(C)Oc1ccc(N2CCN(C)CC2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O.

What is the InChIKey of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]quinazolin-4-one?

The InChIKey is NACMFEBFSIJWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClN6O4/c1-25(2)46-32-13-10-27(40-18-14-38(3)15-19-40)22-31(32)42-33(37-30-7-5-4-6-29(30)35(42)44)23-39-16-20-41(21-17-39)34(43)24-45-28-11-8-26(36)9-12-28/h4-13,22,25H,14-21,23-24H2,1-3H3.

What are the key properties of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]quinazolin-4-one?

2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]quinazolin-4-one has a molecular weight of 645.20 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]quinazolin-4-one is sourced from PubChem (CID 72950553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).