N-[(2S)-6-bromo-4-oxo-2-(2,4,6-trimethylphenyl)-1,2-dihydroquinazolin-3-yl]benzamide

C24H22BrN3O2 — CID 1009139

IUPACN-[(2S)-6-bromo-4-oxo-2-(2,4,6-trimethylphenyl)-1,2-dihydroquinazolin-3-yl]benzamide
SMILESCc1cc(C)c([C@H]2Nc3ccc(Br)cc3C(=O)N2NC(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C24H22BrN3O2/c1-14-11-15(2)21(16(3)12-14)22-26-20-10-9-18(25)13-19(20)24(30)28(22)27-23(29)17-7-5-4-6-8-17/h4-13,22,26H,1-3H3,(H,27,29)/t22-/m0/s1
InChIKeyJHIVQNIQWCTARO-QFIPXVFZSA-N
MW464.36 g/mol
LogP5.29
Rot. Bonds3

About N-[(2S)-6-bromo-4-oxo-2-(2,4,6-trimethylphenyl)-1,2-dihydroquinazolin-3-yl]benzamide

N-[(2S)-6-bromo-4-oxo-2-(2,4,6-trimethylphenyl)-1,2-dihydroquinazolin-3-yl]benzamide (PubChem CID 1009139) has the molecular formula C24H22BrN3O2 and a molecular weight of 464.36 g/mol. Its IUPAC name is N-[(2S)-6-bromo-4-oxo-2-(2,4,6-trimethylphenyl)-1,2-dihydroquinazolin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-6-bromo-4-oxo-2-(2,4,6-trimethylphenyl)-1,2-dihydroquinazolin-3-yl]benzamide
PubChem CID1009139
Molecular FormulaC24H22BrN3O2
Molecular Weight464.36 g/mol
Exact Mass463.09
IUPAC NameN-[(2S)-6-bromo-4-oxo-2-(2,4,6-trimethylphenyl)-1,2-dihydroquinazolin-3-yl]benzamide
SMILESCc1cc(C)c([C@H]2Nc3ccc(Br)cc3C(=O)N2NC(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C24H22BrN3O2/c1-14-11-15(2)21(16(3)12-14)22-26-20-10-9-18(25)13-19(20)24(30)28(22)27-23(29)17-7-5-4-6-8-17/h4-13,22,26H,1-3H3,(H,27,29)/t22-/m0/s1
InChIKeyJHIVQNIQWCTARO-QFIPXVFZSA-N
XLogP5.29
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.36
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-bromo-4-oxo-2-(2,4,6-trimethylphenyl)-1,2-dihydroquinazolin-3-yl]benzamide?
The IUPAC name of N-[(2S)-6-bromo-4-oxo-2-(2,4,6-trimethylphenyl)-1,2-dihydroquinazolin-3-yl]benzamide (CID 1009139) is N-[(2S)-6-bromo-4-oxo-2-(2,4,6-trimethylphenyl)-1,2-dihydroquinazolin-3-yl]benzamide.
What is the SMILES notation for N-[(2S)-6-bromo-4-oxo-2-(2,4,6-trimethylphenyl)-1,2-dihydroquinazolin-3-yl]benzamide?
The canonical SMILES for N-[(2S)-6-bromo-4-oxo-2-(2,4,6-trimethylphenyl)-1,2-dihydroquinazolin-3-yl]benzamide is Cc1cc(C)c([C@H]2Nc3ccc(Br)cc3C(=O)N2NC(=O)c2ccccc2)c(C)c1.
What is the InChIKey of N-[(2S)-6-bromo-4-oxo-2-(2,4,6-trimethylphenyl)-1,2-dihydroquinazolin-3-yl]benzamide?
The InChIKey is JHIVQNIQWCTARO-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22BrN3O2/c1-14-11-15(2)21(16(3)12-14)22-26-20-10-9-18(25)13-19(20)24(30)28(22)27-23(29)17-7-5-4-6-8-17/h4-13,22,26H,1-3H3,(H,27,29)/t22-/m0/s1.
What are the key properties of N-[(2S)-6-bromo-4-oxo-2-(2,4,6-trimethylphenyl)-1,2-dihydroquinazolin-3-yl]benzamide?
N-[(2S)-6-bromo-4-oxo-2-(2,4,6-trimethylphenyl)-1,2-dihydroquinazolin-3-yl]benzamide has a molecular weight of 464.36 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-bromo-4-oxo-2-(2,4,6-trimethylphenyl)-1,2-dihydroquinazolin-3-yl]benzamide is sourced from PubChem (CID 1009139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).