ethyl 2-[(4S)-6-bromo-2-(3-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate

C24H20Br2N2O2 — CID 99796160

IUPACethyl 2-[(4S)-6-bromo-2-(3-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate
SMILESCCOC(=O)CN1C(c2cccc(Br)c2)=Nc2ccc(Br)cc2[C@@H]1c1ccccc1
InChIInChI=1S/C24H20Br2N2O2/c1-2-30-22(29)15-28-23(16-7-4-3-5-8-16)20-14-19(26)11-12-21(20)27-24(28)17-9-6-10-18(25)13-17/h3-14,23H,2,15H2,1H3/t23-/m0/s1
InChIKeyBHFOLZMTRMRHBC-QHCPKHFHSA-N
MW528.24 g/mol
LogP6.26
Rot. Bonds5

About ethyl 2-[(4S)-6-bromo-2-(3-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate

ethyl 2-[(4S)-6-bromo-2-(3-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate (PubChem CID 99796160) has the molecular formula C24H20Br2N2O2 and a molecular weight of 528.24 g/mol. Its IUPAC name is ethyl 2-[(4S)-6-bromo-2-(3-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4S)-6-bromo-2-(3-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate
PubChem CID99796160
Molecular FormulaC24H20Br2N2O2
Molecular Weight528.24 g/mol
Exact Mass525.99
IUPAC Nameethyl 2-[(4S)-6-bromo-2-(3-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate
SMILESCCOC(=O)CN1C(c2cccc(Br)c2)=Nc2ccc(Br)cc2[C@@H]1c1ccccc1
InChIInChI=1S/C24H20Br2N2O2/c1-2-30-22(29)15-28-23(16-7-4-3-5-8-16)20-14-19(26)11-12-21(20)27-24(28)17-9-6-10-18(25)13-17/h3-14,23H,2,15H2,1H3/t23-/m0/s1
InChIKeyBHFOLZMTRMRHBC-QHCPKHFHSA-N
XLogP6.26
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.24
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[6-bromo-2-(3-chlorophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate
CID 2870249
methyl 2-[(4S)-6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-4H-quinazolin-3-yl]acetate
CID 2135935
2-[(4S)-6-bromo-2-(4-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetohydrazide
CID 1106483
2-[6-bromo-2-(4-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetohydrazide
CID 3119177
methyl 2-[6-chloro-2-(3-chlorophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate
CID 3808079
2-[6-bromo-2-(4-methoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]-N-phenylacetamide
CID 178090840
2-[(4R)-6-bromo-2-ethyl-4-phenyl-4H-quinazolin-3-yl]acetic acid
CID 2406906
methyl 3-[6-bromo-2-(4-methoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]propanoate
CID 178090791
3-[6-bromo-2-(4-ethoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]propan-1-ol
CID 178090778
methyl 2-[6-bromo-4-(3-chlorophenyl)-2-methyl-4H-quinazolin-3-yl]acetate
CID 86807867
3-[6-bromo-2-(4-methoxy-3-methylphenyl)-4-phenyl-4H-quinazolin-3-yl]propan-1-ol
CID 178090766
3-[(4S)-6-bromo-2-(4-methoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]propan-1-ol
CID 178090768

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S)-6-bromo-2-(3-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate?
The IUPAC name of ethyl 2-[(4S)-6-bromo-2-(3-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate (CID 99796160) is ethyl 2-[(4S)-6-bromo-2-(3-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(4S)-6-bromo-2-(3-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(4S)-6-bromo-2-(3-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate is CCOC(=O)CN1C(c2cccc(Br)c2)=Nc2ccc(Br)cc2[C@@H]1c1ccccc1.
What is the InChIKey of ethyl 2-[(4S)-6-bromo-2-(3-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate?
The InChIKey is BHFOLZMTRMRHBC-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H20Br2N2O2/c1-2-30-22(29)15-28-23(16-7-4-3-5-8-16)20-14-19(26)11-12-21(20)27-24(28)17-9-6-10-18(25)13-17/h3-14,23H,2,15H2,1H3/t23-/m0/s1.
What are the key properties of ethyl 2-[(4S)-6-bromo-2-(3-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate?
ethyl 2-[(4S)-6-bromo-2-(3-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate has a molecular weight of 528.24 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S)-6-bromo-2-(3-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate is sourced from PubChem (CID 99796160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).