N-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-4-amine

C31H32ClN5O — CID 127036982

About N-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-4-amine

N-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-4-amine (PubChem CID 127036982) has the molecular formula C31H32ClN5O and a molecular weight of 526.08 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-4-amine
• PubChem CID: 127036982
• Molecular Formula: C31H32ClN5O
• Molecular Weight: 526.08 g/mol
• Exact Mass: 525.23
• IUPAC Name: N-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-4-amine
• SMILES: COc1ccc(CNc2nc(N3CCN(C)CC3)nc3c2CCc2ccccc2-3)cc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C31H32ClN5O/c1-36-15-17-37(18-16-36)31-34-29-25-6-4-3-5-22(25)10-13-26(29)30(35-31)33-20-21-7-14-28(38-2)27(19-21)23-8-11-24(32)12-9-23/h3-9,11-12,14,19H,10,13,15-18,20H2,1-2H3,(H,33,34,35)
• InChIKey: ILXVEBRYSUWBAI-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.08
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-4-amine?

The IUPAC name of N-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-4-amine (CID 127036982) is N-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-4-amine.

What is the SMILES notation for N-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-4-amine?

The canonical SMILES for N-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-4-amine is COc1ccc(CNc2nc(N3CCN(C)CC3)nc3c2CCc2ccccc2-3)cc1-c1ccc(Cl)cc1.

What is the InChIKey of N-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-4-amine?

The InChIKey is ILXVEBRYSUWBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5O/c1-36-15-17-37(18-16-36)31-34-29-25-6-4-3-5-22(25)10-13-26(29)30(35-31)33-20-21-7-14-28(38-2)27(19-21)23-8-11-24(32)12-9-23/h3-9,11-12,14,19H,10,13,15-18,20H2,1-2H3,(H,33,34,35).

What are the key properties of N-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-4-amine?

N-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-4-amine has a molecular weight of 526.08 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(4-chlorophenyl)-4-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-4-amine is sourced from PubChem (CID 127036982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).