methyl 2-[6-bromo-2-(2-morpholin-4-ylethyl)-4-phenyl-4H-quinazolin-3-yl]acetate

C23H26BrN3O3 — CID 3119180

IUPACmethyl 2-[6-bromo-2-(2-morpholin-4-ylethyl)-4-phenyl-4H-quinazolin-3-yl]acetate
SMILESCOC(=O)CN1C(CCN2CCOCC2)=Nc2ccc(Br)cc2C1c1ccccc1
InChIInChI=1S/C23H26BrN3O3/c1-29-22(28)16-27-21(9-10-26-11-13-30-14-12-26)25-20-8-7-18(24)15-19(20)23(27)17-5-3-2-4-6-17/h2-8,15,23H,9-14,16H2,1H3
InChIKeyDHAFBYZCCBTVEW-UHFFFAOYSA-N
MW472.38 g/mol
LogP3.78
Rot. Bonds6

About methyl 2-[6-bromo-2-(2-morpholin-4-ylethyl)-4-phenyl-4H-quinazolin-3-yl]acetate

methyl 2-[6-bromo-2-(2-morpholin-4-ylethyl)-4-phenyl-4H-quinazolin-3-yl]acetate (PubChem CID 3119180) has the molecular formula C23H26BrN3O3 and a molecular weight of 472.38 g/mol. Its IUPAC name is methyl 2-[6-bromo-2-(2-morpholin-4-ylethyl)-4-phenyl-4H-quinazolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-bromo-2-(2-morpholin-4-ylethyl)-4-phenyl-4H-quinazolin-3-yl]acetate
PubChem CID3119180
Molecular FormulaC23H26BrN3O3
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC Namemethyl 2-[6-bromo-2-(2-morpholin-4-ylethyl)-4-phenyl-4H-quinazolin-3-yl]acetate
SMILESCOC(=O)CN1C(CCN2CCOCC2)=Nc2ccc(Br)cc2C1c1ccccc1
InChIInChI=1S/C23H26BrN3O3/c1-29-22(28)16-27-21(9-10-26-11-13-30-14-12-26)25-20-8-7-18(24)15-19(20)23(27)17-5-3-2-4-6-17/h2-8,15,23H,9-14,16H2,1H3
InChIKeyDHAFBYZCCBTVEW-UHFFFAOYSA-N
XLogP3.78
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-bromo-2-(2-morpholin-4-ylethyl)-4-phenyl-4H-quinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[6-bromo-2-(2-morpholin-4-ylethyl)-4-phenyl-4H-quinazolin-3-yl]acetate (CID 3119180) is methyl 2-[6-bromo-2-(2-morpholin-4-ylethyl)-4-phenyl-4H-quinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-bromo-2-(2-morpholin-4-ylethyl)-4-phenyl-4H-quinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[6-bromo-2-(2-morpholin-4-ylethyl)-4-phenyl-4H-quinazolin-3-yl]acetate is COC(=O)CN1C(CCN2CCOCC2)=Nc2ccc(Br)cc2C1c1ccccc1.
What is the InChIKey of methyl 2-[6-bromo-2-(2-morpholin-4-ylethyl)-4-phenyl-4H-quinazolin-3-yl]acetate?
The InChIKey is DHAFBYZCCBTVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O3/c1-29-22(28)16-27-21(9-10-26-11-13-30-14-12-26)25-20-8-7-18(24)15-19(20)23(27)17-5-3-2-4-6-17/h2-8,15,23H,9-14,16H2,1H3.
What are the key properties of methyl 2-[6-bromo-2-(2-morpholin-4-ylethyl)-4-phenyl-4H-quinazolin-3-yl]acetate?
methyl 2-[6-bromo-2-(2-morpholin-4-ylethyl)-4-phenyl-4H-quinazolin-3-yl]acetate has a molecular weight of 472.38 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-bromo-2-(2-morpholin-4-ylethyl)-4-phenyl-4H-quinazolin-3-yl]acetate is sourced from PubChem (CID 3119180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).