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

C31H26Cl4N4O — CID 23532826

IUPAC5-(2-chlorophenyl)-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one
SMILESO=C1NCc2c(-c3ccccc3Cl)cc(CN3CCN(c4ccccc4Cl)CC3)cc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C31H26Cl4N4O/c32-24-7-2-1-6-21(24)22-16-20(19-37-12-14-38(15-13-37)28-11-4-3-8-25(28)33)17-29-23(22)18-36-31(40)39(29)30-26(34)9-5-10-27(30)35/h1-11,16-17H,12-15,18-19H2,(H,36,40)
InChIKeyFDJRUFURWAYCRJ-UHFFFAOYSA-N
MW612.39 g/mol
LogP8.65
Rot. Bonds5

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

5-(2-chlorophenyl)-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one (PubChem CID 23532826) has the molecular formula C31H26Cl4N4O and a molecular weight of 612.39 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one
PubChem CID23532826
Molecular FormulaC31H26Cl4N4O
Molecular Weight612.39 g/mol
Exact Mass610.09
IUPAC Name5-(2-chlorophenyl)-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one
SMILESO=C1NCc2c(-c3ccccc3Cl)cc(CN3CCN(c4ccccc4Cl)CC3)cc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C31H26Cl4N4O/c32-24-7-2-1-6-21(24)22-16-20(19-37-12-14-38(15-13-37)28-11-4-3-8-25(28)33)17-29-23(22)18-36-31(40)39(29)30-26(34)9-5-10-27(30)35/h1-11,16-17H,12-15,18-19H2,(H,36,40)
InChIKeyFDJRUFURWAYCRJ-UHFFFAOYSA-N
XLogP8.65
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.39
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one?
The IUPAC name of 5-(2-chlorophenyl)-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one (CID 23532826) is 5-(2-chlorophenyl)-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one.
What is the SMILES notation for 5-(2-chlorophenyl)-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one?
The canonical SMILES for 5-(2-chlorophenyl)-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one is O=C1NCc2c(-c3ccccc3Cl)cc(CN3CCN(c4ccccc4Cl)CC3)cc2N1c1c(Cl)cccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one?
The InChIKey is FDJRUFURWAYCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl4N4O/c32-24-7-2-1-6-21(24)22-16-20(19-37-12-14-38(15-13-37)28-11-4-3-8-25(28)33)17-29-23(22)18-36-31(40)39(29)30-26(34)9-5-10-27(30)35/h1-11,16-17H,12-15,18-19H2,(H,36,40).
What are the key properties of 5-(2-chlorophenyl)-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one?
5-(2-chlorophenyl)-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one has a molecular weight of 612.39 g/mol, XLogP of 8.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 23532826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).