methyl 2-[(2S,4S)-6-bromo-2-(4-chlorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate

C23H20BrClN2O2 — CID 40830770

IUPACmethyl 2-[(2S,4S)-6-bromo-2-(4-chlorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
SMILESCOC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H20BrClN2O2/c1-29-21(28)14-27-22(15-5-3-2-4-6-15)19-13-17(24)9-12-20(19)26-23(27)16-7-10-18(25)11-8-16/h2-13,22-23,26H,14H2,1H3/t22-,23-/m0/s1
InChIKeyMFCQEXGYFMVVSI-GOTSBHOMSA-N
MW471.78 g/mol
LogP5.79
Rot. Bonds4

About methyl 2-[(2S,4S)-6-bromo-2-(4-chlorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate

methyl 2-[(2S,4S)-6-bromo-2-(4-chlorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate (PubChem CID 40830770) has the molecular formula C23H20BrClN2O2 and a molecular weight of 471.78 g/mol. Its IUPAC name is methyl 2-[(2S,4S)-6-bromo-2-(4-chlorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4S)-6-bromo-2-(4-chlorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
PubChem CID40830770
Molecular FormulaC23H20BrClN2O2
Molecular Weight471.78 g/mol
Exact Mass470.04
IUPAC Namemethyl 2-[(2S,4S)-6-bromo-2-(4-chlorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
SMILESCOC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H20BrClN2O2/c1-29-21(28)14-27-22(15-5-3-2-4-6-15)19-13-17(24)9-12-20(19)26-23(27)16-7-10-18(25)11-8-16/h2-13,22-23,26H,14H2,1H3/t22-,23-/m0/s1
InChIKeyMFCQEXGYFMVVSI-GOTSBHOMSA-N
XLogP5.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.78
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4S)-6-bromo-2-(4-chlorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[(2S,4S)-6-bromo-2-(4-chlorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate (CID 40830770) is methyl 2-[(2S,4S)-6-bromo-2-(4-chlorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4S)-6-bromo-2-(4-chlorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4S)-6-bromo-2-(4-chlorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate is COC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(2S,4S)-6-bromo-2-(4-chlorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate?
The InChIKey is MFCQEXGYFMVVSI-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H20BrClN2O2/c1-29-21(28)14-27-22(15-5-3-2-4-6-15)19-13-17(24)9-12-20(19)26-23(27)16-7-10-18(25)11-8-16/h2-13,22-23,26H,14H2,1H3/t22-,23-/m0/s1.
What are the key properties of methyl 2-[(2S,4S)-6-bromo-2-(4-chlorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate?
methyl 2-[(2S,4S)-6-bromo-2-(4-chlorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate has a molecular weight of 471.78 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4S)-6-bromo-2-(4-chlorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate is sourced from PubChem (CID 40830770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).