5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[4-(dimethylamino)cyclohexyl]-3,4-dihydroquinazolin-2-one

C28H28Cl3N3O — CID 22648149

IUPAC5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[4-(dimethylamino)cyclohexyl]-3,4-dihydroquinazolin-2-one
SMILESCN(C)C1CCC(c2cc(-c3ccccc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1
InChIInChI=1S/C28H28Cl3N3O/c1-33(2)19-12-10-17(11-13-19)18-14-21(20-6-3-4-7-23(20)29)22-16-32-28(35)34(26(22)15-18)27-24(30)8-5-9-25(27)31/h3-9,14-15,17,19H,10-13,16H2,1-2H3,(H,32,35)
InChIKeyGQZGMBYDMTYMQM-UHFFFAOYSA-N
MW528.91 g/mol
LogP8.26
Rot. Bonds4

About 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[4-(dimethylamino)cyclohexyl]-3,4-dihydroquinazolin-2-one

5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[4-(dimethylamino)cyclohexyl]-3,4-dihydroquinazolin-2-one (PubChem CID 22648149) has the molecular formula C28H28Cl3N3O and a molecular weight of 528.91 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[4-(dimethylamino)cyclohexyl]-3,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[4-(dimethylamino)cyclohexyl]-3,4-dihydroquinazolin-2-one
PubChem CID22648149
Molecular FormulaC28H28Cl3N3O
Molecular Weight528.91 g/mol
Exact Mass527.13
IUPAC Name5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[4-(dimethylamino)cyclohexyl]-3,4-dihydroquinazolin-2-one
SMILESCN(C)C1CCC(c2cc(-c3ccccc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1
InChIInChI=1S/C28H28Cl3N3O/c1-33(2)19-12-10-17(11-13-19)18-14-21(20-6-3-4-7-23(20)29)22-16-32-28(35)34(26(22)15-18)27-24(30)8-5-9-25(27)31/h3-9,14-15,17,19H,10-13,16H2,1-2H3,(H,32,35)
InChIKeyGQZGMBYDMTYMQM-UHFFFAOYSA-N
XLogP8.26
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.91
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[4-(dimethylamino)cyclohexyl]-3,4-dihydroquinazolin-2-one?
The IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[4-(dimethylamino)cyclohexyl]-3,4-dihydroquinazolin-2-one (CID 22648149) is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[4-(dimethylamino)cyclohexyl]-3,4-dihydroquinazolin-2-one.
What is the SMILES notation for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[4-(dimethylamino)cyclohexyl]-3,4-dihydroquinazolin-2-one?
The canonical SMILES for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[4-(dimethylamino)cyclohexyl]-3,4-dihydroquinazolin-2-one is CN(C)C1CCC(c2cc(-c3ccccc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1.
What is the InChIKey of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[4-(dimethylamino)cyclohexyl]-3,4-dihydroquinazolin-2-one?
The InChIKey is GQZGMBYDMTYMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl3N3O/c1-33(2)19-12-10-17(11-13-19)18-14-21(20-6-3-4-7-23(20)29)22-16-32-28(35)34(26(22)15-18)27-24(30)8-5-9-25(27)31/h3-9,14-15,17,19H,10-13,16H2,1-2H3,(H,32,35).
What are the key properties of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[4-(dimethylamino)cyclohexyl]-3,4-dihydroquinazolin-2-one?
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[4-(dimethylamino)cyclohexyl]-3,4-dihydroquinazolin-2-one has a molecular weight of 528.91 g/mol, XLogP of 8.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[4-(dimethylamino)cyclohexyl]-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 22648149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).