methyl 2-[(4S)-6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-4H-quinazolin-3-yl]acetate

C26H25BrN2O5 — CID 2135935

IUPACmethyl 2-[(4S)-6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-4H-quinazolin-3-yl]acetate
SMILESCOC(=O)CN1C(c2cc(OC)c(OC)c(OC)c2)=Nc2ccc(Br)cc2[C@@H]1c1ccccc1
InChIInChI=1S/C26H25BrN2O5/c1-31-21-12-17(13-22(32-2)25(21)34-4)26-28-20-11-10-18(27)14-19(20)24(16-8-6-5-7-9-16)29(26)15-23(30)33-3/h5-14,24H,15H2,1-4H3/t24-/m0/s1
InChIKeyKCEISOOOHBCREP-DEOSSOPVSA-N
MW525.40 g/mol
LogP5.13
Rot. Bonds7

About methyl 2-[(4S)-6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-4H-quinazolin-3-yl]acetate

methyl 2-[(4S)-6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-4H-quinazolin-3-yl]acetate (PubChem CID 2135935) has the molecular formula C26H25BrN2O5 and a molecular weight of 525.40 g/mol. Its IUPAC name is methyl 2-[(4S)-6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-4H-quinazolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4S)-6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-4H-quinazolin-3-yl]acetate
PubChem CID2135935
Molecular FormulaC26H25BrN2O5
Molecular Weight525.40 g/mol
Exact Mass524.09
IUPAC Namemethyl 2-[(4S)-6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-4H-quinazolin-3-yl]acetate
SMILESCOC(=O)CN1C(c2cc(OC)c(OC)c(OC)c2)=Nc2ccc(Br)cc2[C@@H]1c1ccccc1
InChIInChI=1S/C26H25BrN2O5/c1-31-21-12-17(13-22(32-2)25(21)34-4)26-28-20-11-10-18(27)14-19(20)24(16-8-6-5-7-9-16)29(26)15-23(30)33-3/h5-14,24H,15H2,1-4H3/t24-/m0/s1
InChIKeyKCEISOOOHBCREP-DEOSSOPVSA-N
XLogP5.13
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.40
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(4S)-6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-4H-quinazolin-3-yl]acetate with MolForge

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Related Compounds

methyl 3-[6-bromo-2-(4-methoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]propanoate
CID 178090791
ethyl 2-[(4S)-6-bromo-2-(3-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate
CID 99796160
2-[6-bromo-2-(4-methoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]-N-phenylacetamide
CID 178090840
methyl 2-[6-chloro-2-(3-chlorophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate
CID 3808079
ethyl 2-[6-bromo-2-(3-chlorophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate
CID 2870249
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-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
methyl 2-[(4S)-7-methyl-4-phenyl-2-(2,3,4-trimethoxyphenyl)-4H-quinazolin-3-yl]acetate
CID 99802048
3-[(4S)-6-bromo-2-(4-methoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]propan-1-ol
CID 178090768
2-[(4R)-6-bromo-2-ethyl-4-phenyl-4H-quinazolin-3-yl]acetic acid
CID 2406906

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-4H-quinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[(4S)-6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-4H-quinazolin-3-yl]acetate (CID 2135935) is methyl 2-[(4S)-6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-4H-quinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(4S)-6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-4H-quinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[(4S)-6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-4H-quinazolin-3-yl]acetate is COC(=O)CN1C(c2cc(OC)c(OC)c(OC)c2)=Nc2ccc(Br)cc2[C@@H]1c1ccccc1.
What is the InChIKey of methyl 2-[(4S)-6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-4H-quinazolin-3-yl]acetate?
The InChIKey is KCEISOOOHBCREP-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25BrN2O5/c1-31-21-12-17(13-22(32-2)25(21)34-4)26-28-20-11-10-18(27)14-19(20)24(16-8-6-5-7-9-16)29(26)15-23(30)33-3/h5-14,24H,15H2,1-4H3/t24-/m0/s1.
What are the key properties of methyl 2-[(4S)-6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-4H-quinazolin-3-yl]acetate?
methyl 2-[(4S)-6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-4H-quinazolin-3-yl]acetate has a molecular weight of 525.40 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-4H-quinazolin-3-yl]acetate is sourced from PubChem (CID 2135935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).