1-(2-amino-6-chlorophenyl)-2-(2-methylphenyl)ethanone;2-chloroacetyl chloride;5-chloro-2-(chloromethyl)-3-(2-methylphenyl)quinazolin-4-one

C33H28Cl5N3O3 — CID 160716140

IUPAC1-(2-amino-6-chlorophenyl)-2-(2-methylphenyl)ethanone;2-chloroacetyl chloride;5-chloro-2-(chloromethyl)-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(CCl)nc2cccc(Cl)c2c1=O.Cc1ccccc1CC(=O)c1c(N)cccc1Cl.O=C(Cl)CCl
InChIInChI=1S/C16H12Cl2N2O.C15H14ClNO.C2H2Cl2O/c1-10-5-2-3-8-13(10)20-14(9-17)19-12-7-4-6-11(18)15(12)16(20)21;1-10-5-2-3-6-11(10)9-14(18)15-12(16)7-4-8-13(15)17;3-1-2(4)5/h2-8H,9H2,1H3;2-8H,9,17H2,1H3;1H2
InChIKeyRSMOFYVXWKXUQU-UHFFFAOYSA-N
MW691.87 g/mol
LogP8.73
Rot. Bonds6

About 1-(2-amino-6-chlorophenyl)-2-(2-methylphenyl)ethanone;2-chloroacetyl chloride;5-chloro-2-(chloromethyl)-3-(2-methylphenyl)quinazolin-4-one

1-(2-amino-6-chlorophenyl)-2-(2-methylphenyl)ethanone;2-chloroacetyl chloride;5-chloro-2-(chloromethyl)-3-(2-methylphenyl)quinazolin-4-one (PubChem CID 160716140) has the molecular formula C33H28Cl5N3O3 and a molecular weight of 691.87 g/mol. Its IUPAC name is 1-(2-amino-6-chlorophenyl)-2-(2-methylphenyl)ethanone;2-chloroacetyl chloride;5-chloro-2-(chloromethyl)-3-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name1-(2-amino-6-chlorophenyl)-2-(2-methylphenyl)ethanone;2-chloroacetyl chloride;5-chloro-2-(chloromethyl)-3-(2-methylphenyl)quinazolin-4-one
PubChem CID160716140
Molecular FormulaC33H28Cl5N3O3
Molecular Weight691.87 g/mol
Exact Mass689.06
IUPAC Name1-(2-amino-6-chlorophenyl)-2-(2-methylphenyl)ethanone;2-chloroacetyl chloride;5-chloro-2-(chloromethyl)-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(CCl)nc2cccc(Cl)c2c1=O.Cc1ccccc1CC(=O)c1c(N)cccc1Cl.O=C(Cl)CCl
InChIInChI=1S/C16H12Cl2N2O.C15H14ClNO.C2H2Cl2O/c1-10-5-2-3-8-13(10)20-14(9-17)19-12-7-4-6-11(18)15(12)16(20)21;1-10-5-2-3-6-11(10)9-14(18)15-12(16)7-4-8-13(15)17;3-1-2(4)5/h2-8H,9H2,1H3;2-8H,9,17H2,1H3;1H2
InChIKeyRSMOFYVXWKXUQU-UHFFFAOYSA-N
XLogP8.73
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.87
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]acetate
CID 139035369
5-chloro-2-ethyl-3-(2-methoxyphenyl)quinazolin-4-one
CID 129190696
2-[(2-amino-6-chloropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
CID 10181189
2-[(4-amino-1,3,5-triazin-2-yl)sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
CID 10221995
2-(chloromethyl)-1-(3-chloro-2-methylphenyl)-7-methylbenzimidazole
CID 115552935
2-(chloromethyl)-3-(2-ethylphenyl)quinazolin-4-one
CID 61064059
3-aminopyrazine-2-carboxamide;5-chloro-2-ethyl-3-phenylquinazolin-4-one
CID 144824068
2-(chloromethyl)-3-(2-methylphenyl)imidazo[4,5-b]pyridine
CID 79295003
2-(chloromethyl)-1-(2-chloro-6-methylphenyl)benzimidazole
CID 66253533
5-methyl-3-(2-methylphenyl)-2-propylquinazolin-4-one;2,4,6-triaminopyrimidine-5-carbonitrile
CID 142525327
2-[5-chloro-3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90237261
1-[5-chloro-3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90234958

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-6-chlorophenyl)-2-(2-methylphenyl)ethanone;2-chloroacetyl chloride;5-chloro-2-(chloromethyl)-3-(2-methylphenyl)quinazolin-4-one?
The IUPAC name of 1-(2-amino-6-chlorophenyl)-2-(2-methylphenyl)ethanone;2-chloroacetyl chloride;5-chloro-2-(chloromethyl)-3-(2-methylphenyl)quinazolin-4-one (CID 160716140) is 1-(2-amino-6-chlorophenyl)-2-(2-methylphenyl)ethanone;2-chloroacetyl chloride;5-chloro-2-(chloromethyl)-3-(2-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 1-(2-amino-6-chlorophenyl)-2-(2-methylphenyl)ethanone;2-chloroacetyl chloride;5-chloro-2-(chloromethyl)-3-(2-methylphenyl)quinazolin-4-one?
The canonical SMILES for 1-(2-amino-6-chlorophenyl)-2-(2-methylphenyl)ethanone;2-chloroacetyl chloride;5-chloro-2-(chloromethyl)-3-(2-methylphenyl)quinazolin-4-one is Cc1ccccc1-n1c(CCl)nc2cccc(Cl)c2c1=O.Cc1ccccc1CC(=O)c1c(N)cccc1Cl.O=C(Cl)CCl.
What is the InChIKey of 1-(2-amino-6-chlorophenyl)-2-(2-methylphenyl)ethanone;2-chloroacetyl chloride;5-chloro-2-(chloromethyl)-3-(2-methylphenyl)quinazolin-4-one?
The InChIKey is RSMOFYVXWKXUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O.C15H14ClNO.C2H2Cl2O/c1-10-5-2-3-8-13(10)20-14(9-17)19-12-7-4-6-11(18)15(12)16(20)21;1-10-5-2-3-6-11(10)9-14(18)15-12(16)7-4-8-13(15)17;3-1-2(4)5/h2-8H,9H2,1H3;2-8H,9,17H2,1H3;1H2.
What are the key properties of 1-(2-amino-6-chlorophenyl)-2-(2-methylphenyl)ethanone;2-chloroacetyl chloride;5-chloro-2-(chloromethyl)-3-(2-methylphenyl)quinazolin-4-one?
1-(2-amino-6-chlorophenyl)-2-(2-methylphenyl)ethanone;2-chloroacetyl chloride;5-chloro-2-(chloromethyl)-3-(2-methylphenyl)quinazolin-4-one has a molecular weight of 691.87 g/mol, XLogP of 8.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-6-chlorophenyl)-2-(2-methylphenyl)ethanone;2-chloroacetyl chloride;5-chloro-2-(chloromethyl)-3-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 160716140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).