(2S)-2-(chloromethyl)-3-(4-chlorophenyl)-2-methyl-1H-quinazolin-4-one

C16H14Cl2N2O — CID 6930585

IUPAC(2S)-2-(chloromethyl)-3-(4-chlorophenyl)-2-methyl-1H-quinazolin-4-one
SMILESC[C@]1(CCl)Nc2ccccc2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C16H14Cl2N2O/c1-16(10-17)19-14-5-3-2-4-13(14)15(21)20(16)12-8-6-11(18)7-9-12/h2-9,19H,10H2,1H3/t16-/m0/s1
InChIKeyPDHJWVYMASMEIK-INIZCTEOSA-N
MW321.21 g/mol
LogP4.37
Rot. Bonds2

About (2S)-2-(chloromethyl)-3-(4-chlorophenyl)-2-methyl-1H-quinazolin-4-one

(2S)-2-(chloromethyl)-3-(4-chlorophenyl)-2-methyl-1H-quinazolin-4-one (PubChem CID 6930585) has the molecular formula C16H14Cl2N2O and a molecular weight of 321.21 g/mol. Its IUPAC name is (2S)-2-(chloromethyl)-3-(4-chlorophenyl)-2-methyl-1H-quinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-(chloromethyl)-3-(4-chlorophenyl)-2-methyl-1H-quinazolin-4-one
PubChem CID6930585
Molecular FormulaC16H14Cl2N2O
Molecular Weight321.21 g/mol
Exact Mass320.05
IUPAC Name(2S)-2-(chloromethyl)-3-(4-chlorophenyl)-2-methyl-1H-quinazolin-4-one
SMILESC[C@]1(CCl)Nc2ccccc2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C16H14Cl2N2O/c1-16(10-17)19-14-5-3-2-4-13(14)15(21)20(16)12-8-6-11(18)7-9-12/h2-9,19H,10H2,1H3/t16-/m0/s1
InChIKeyPDHJWVYMASMEIK-INIZCTEOSA-N
XLogP4.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(chloromethyl)-3-(4-chlorophenyl)-2-methyl-1H-quinazolin-4-one?
The IUPAC name of (2S)-2-(chloromethyl)-3-(4-chlorophenyl)-2-methyl-1H-quinazolin-4-one (CID 6930585) is (2S)-2-(chloromethyl)-3-(4-chlorophenyl)-2-methyl-1H-quinazolin-4-one.
What is the SMILES notation for (2S)-2-(chloromethyl)-3-(4-chlorophenyl)-2-methyl-1H-quinazolin-4-one?
The canonical SMILES for (2S)-2-(chloromethyl)-3-(4-chlorophenyl)-2-methyl-1H-quinazolin-4-one is C[C@]1(CCl)Nc2ccccc2C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(chloromethyl)-3-(4-chlorophenyl)-2-methyl-1H-quinazolin-4-one?
The InChIKey is PDHJWVYMASMEIK-INIZCTEOSA-N. The full InChI is InChI=1S/C16H14Cl2N2O/c1-16(10-17)19-14-5-3-2-4-13(14)15(21)20(16)12-8-6-11(18)7-9-12/h2-9,19H,10H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-2-(chloromethyl)-3-(4-chlorophenyl)-2-methyl-1H-quinazolin-4-one?
(2S)-2-(chloromethyl)-3-(4-chlorophenyl)-2-methyl-1H-quinazolin-4-one has a molecular weight of 321.21 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(chloromethyl)-3-(4-chlorophenyl)-2-methyl-1H-quinazolin-4-one is sourced from PubChem (CID 6930585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).