methyl 3-[6-bromo-2-(4-methoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]propanoate

C25H23BrN2O3 — CID 178090791

IUPACmethyl 3-[6-bromo-2-(4-methoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]propanoate
SMILESCOC(=O)CCN1C(c2ccc(OC)cc2)=Nc2ccc(Br)cc2C1c1ccccc1
InChIInChI=1S/C25H23BrN2O3/c1-30-20-11-8-18(9-12-20)25-27-22-13-10-19(26)16-21(22)24(17-6-4-3-5-7-17)28(25)15-14-23(29)31-2/h3-13,16,24H,14-15H2,1-2H3
InChIKeyMCWIMJZFXUSXTE-UHFFFAOYSA-N
MW479.37 g/mol
LogP5.50
Rot. Bonds6

About methyl 3-[6-bromo-2-(4-methoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]propanoate

methyl 3-[6-bromo-2-(4-methoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]propanoate (PubChem CID 178090791) has the molecular formula C25H23BrN2O3 and a molecular weight of 479.37 g/mol. Its IUPAC name is methyl 3-[6-bromo-2-(4-methoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-bromo-2-(4-methoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]propanoate
PubChem CID178090791
Molecular FormulaC25H23BrN2O3
Molecular Weight479.37 g/mol
Exact Mass478.09
IUPAC Namemethyl 3-[6-bromo-2-(4-methoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]propanoate
SMILESCOC(=O)CCN1C(c2ccc(OC)cc2)=Nc2ccc(Br)cc2C1c1ccccc1
InChIInChI=1S/C25H23BrN2O3/c1-30-20-11-8-18(9-12-20)25-27-22-13-10-19(26)16-21(22)24(17-6-4-3-5-7-17)28(25)15-14-23(29)31-2/h3-13,16,24H,14-15H2,1-2H3
InChIKeyMCWIMJZFXUSXTE-UHFFFAOYSA-N
XLogP5.50
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.37
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[6-bromo-2-(4-methoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]propanoate with MolForge

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Related Compounds

3-[(4S)-6-bromo-2-(4-methoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]propan-1-ol
CID 178090768
2-[6-bromo-2-(4-methoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]-N-phenylacetamide
CID 178090840
methyl 2-[6-chloro-2-(4-methoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]acetate
CID 3717703
2-[6-bromo-2-(4-methoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]-1-morpholin-4-ylethanone
CID 178090894
3-[6-bromo-2-[4-(2-methoxyethoxy)phenyl]-4-phenyl-4H-quinazolin-3-yl]propan-1-ol
CID 178090771
methyl 2-[(4S)-6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-4H-quinazolin-3-yl]acetate
CID 2135935
3-[6-bromo-2-(4-ethoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]propan-1-ol
CID 178090778
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
2-[2-(4-methoxyphenyl)-6-methyl-4-phenyl-4H-quinazolin-3-yl]acetohydrazide
CID 3137629
3-[6-bromo-2-(4-methoxy-3-methylphenyl)-4-phenyl-4H-quinazolin-3-yl]propan-1-ol
CID 178090766
ethyl 2-[(4S)-6-bromo-2-(3-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate
CID 99796160

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-bromo-2-(4-methoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]propanoate?
The IUPAC name of methyl 3-[6-bromo-2-(4-methoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]propanoate (CID 178090791) is methyl 3-[6-bromo-2-(4-methoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[6-bromo-2-(4-methoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]propanoate?
The canonical SMILES for methyl 3-[6-bromo-2-(4-methoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]propanoate is COC(=O)CCN1C(c2ccc(OC)cc2)=Nc2ccc(Br)cc2C1c1ccccc1.
What is the InChIKey of methyl 3-[6-bromo-2-(4-methoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]propanoate?
The InChIKey is MCWIMJZFXUSXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O3/c1-30-20-11-8-18(9-12-20)25-27-22-13-10-19(26)16-21(22)24(17-6-4-3-5-7-17)28(25)15-14-23(29)31-2/h3-13,16,24H,14-15H2,1-2H3.
What are the key properties of methyl 3-[6-bromo-2-(4-methoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]propanoate?
methyl 3-[6-bromo-2-(4-methoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]propanoate has a molecular weight of 479.37 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-bromo-2-(4-methoxyphenyl)-4-phenyl-4H-quinazolin-3-yl]propanoate is sourced from PubChem (CID 178090791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).