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

C24H21Cl3N4O — CID 10163288

IUPAC5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one
SMILESO=C1NCc2c(-c3ccccc3Cl)cc(N3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C24H21Cl3N4O/c25-19-5-2-1-4-16(19)17-12-15(30-10-8-28-9-11-30)13-22-18(17)14-29-24(32)31(22)23-20(26)6-3-7-21(23)27/h1-7,12-13,28H,8-11,14H2,(H,29,32)
InChIKeyCKLVALHGAAVVOI-UHFFFAOYSA-N
MW487.82 g/mol
LogP6.08
Rot. Bonds3

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

5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one (PubChem CID 10163288) has the molecular formula C24H21Cl3N4O and a molecular weight of 487.82 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one
PubChem CID10163288
Molecular FormulaC24H21Cl3N4O
Molecular Weight487.82 g/mol
Exact Mass486.08
IUPAC Name5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one
SMILESO=C1NCc2c(-c3ccccc3Cl)cc(N3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C24H21Cl3N4O/c25-19-5-2-1-4-16(19)17-12-15(30-10-8-28-9-11-30)13-22-18(17)14-29-24(32)31(22)23-20(26)6-3-7-21(23)27/h1-7,12-13,28H,8-11,14H2,(H,29,32)
InChIKeyCKLVALHGAAVVOI-UHFFFAOYSA-N
XLogP6.08
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.82
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one?
The IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one (CID 10163288) is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one.
What is the SMILES notation for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one?
The canonical SMILES for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one is O=C1NCc2c(-c3ccccc3Cl)cc(N3CCNCC3)cc2N1c1c(Cl)cccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one?
The InChIKey is CKLVALHGAAVVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl3N4O/c25-19-5-2-1-4-16(19)17-12-15(30-10-8-28-9-11-30)13-22-18(17)14-29-24(32)31(22)23-20(26)6-3-7-21(23)27/h1-7,12-13,28H,8-11,14H2,(H,29,32).
What are the key properties of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one?
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one has a molecular weight of 487.82 g/mol, XLogP of 6.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 10163288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).