5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydroquinazolin-2-one

C31H28Cl3N5O — CID 23532773

About 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydroquinazolin-2-one

5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydroquinazolin-2-one (PubChem CID 23532773) has the molecular formula C31H28Cl3N5O and a molecular weight of 592.96 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydroquinazolin-2-one.

Molecular Properties

• Compound Name: 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydroquinazolin-2-one
• PubChem CID: 23532773
• Molecular Formula: C31H28Cl3N5O
• Molecular Weight: 592.96 g/mol
• Exact Mass: 591.14
• IUPAC Name: 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydroquinazolin-2-one
• SMILES: O=C1NCc2c(-c3ccccc3Cl)cc(CN3CCN(Cc4ccncc4)CC3)cc2N1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C31H28Cl3N5O/c32-26-5-2-1-4-23(26)24-16-22(20-38-14-12-37(13-15-38)19-21-8-10-35-11-9-21)17-29-25(24)18-36-31(40)39(29)30-27(33)6-3-7-28(30)34/h1-11,16-17H,12-15,18-20H2,(H,36,40)
• InChIKey: YYEPQZRKKAZQTA-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.96
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydroquinazolin-2-one?

The IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydroquinazolin-2-one (CID 23532773) is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydroquinazolin-2-one.

What is the SMILES notation for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydroquinazolin-2-one?

The canonical SMILES for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydroquinazolin-2-one is O=C1NCc2c(-c3ccccc3Cl)cc(CN3CCN(Cc4ccncc4)CC3)cc2N1c1c(Cl)cccc1Cl.

What is the InChIKey of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydroquinazolin-2-one?

The InChIKey is YYEPQZRKKAZQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl3N5O/c32-26-5-2-1-4-23(26)24-16-22(20-38-14-12-37(13-15-38)19-21-8-10-35-11-9-21)17-29-25(24)18-36-31(40)39(29)30-27(33)6-3-7-28(30)34/h1-11,16-17H,12-15,18-20H2,(H,36,40).

What are the key properties of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydroquinazolin-2-one?

5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydroquinazolin-2-one has a molecular weight of 592.96 g/mol, XLogP of 7.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 23532773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).