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

C22H24BrN3O3 — CID 2870470

IUPACmethyl 2-[6-bromo-2-(morpholin-4-ylmethyl)-4-phenyl-4H-quinazolin-3-yl]acetate
SMILESCOC(=O)CN1C(CN2CCOCC2)=Nc2ccc(Br)cc2C1c1ccccc1
InChIInChI=1S/C22H24BrN3O3/c1-28-21(27)15-26-20(14-25-9-11-29-12-10-25)24-19-8-7-17(23)13-18(19)22(26)16-5-3-2-4-6-16/h2-8,13,22H,9-12,14-15H2,1H3
InChIKeySRIBSBSJNKSMOI-UHFFFAOYSA-N
MW458.36 g/mol
LogP3.39
Rot. Bonds5

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

methyl 2-[6-bromo-2-(morpholin-4-ylmethyl)-4-phenyl-4H-quinazolin-3-yl]acetate (PubChem CID 2870470) has the molecular formula C22H24BrN3O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is methyl 2-[6-bromo-2-(morpholin-4-ylmethyl)-4-phenyl-4H-quinazolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-bromo-2-(morpholin-4-ylmethyl)-4-phenyl-4H-quinazolin-3-yl]acetate
PubChem CID2870470
Molecular FormulaC22H24BrN3O3
Molecular Weight458.36 g/mol
Exact Mass457.10
IUPAC Namemethyl 2-[6-bromo-2-(morpholin-4-ylmethyl)-4-phenyl-4H-quinazolin-3-yl]acetate
SMILESCOC(=O)CN1C(CN2CCOCC2)=Nc2ccc(Br)cc2C1c1ccccc1
InChIInChI=1S/C22H24BrN3O3/c1-28-21(27)15-26-20(14-25-9-11-29-12-10-25)24-19-8-7-17(23)13-18(19)22(26)16-5-3-2-4-6-16/h2-8,13,22H,9-12,14-15H2,1H3
InChIKeySRIBSBSJNKSMOI-UHFFFAOYSA-N
XLogP3.39
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 53.39
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-(morpholin-4-ylmethyl)-4-phenyl-4H-quinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[6-bromo-2-(morpholin-4-ylmethyl)-4-phenyl-4H-quinazolin-3-yl]acetate (CID 2870470) is methyl 2-[6-bromo-2-(morpholin-4-ylmethyl)-4-phenyl-4H-quinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-bromo-2-(morpholin-4-ylmethyl)-4-phenyl-4H-quinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[6-bromo-2-(morpholin-4-ylmethyl)-4-phenyl-4H-quinazolin-3-yl]acetate is COC(=O)CN1C(CN2CCOCC2)=Nc2ccc(Br)cc2C1c1ccccc1.
What is the InChIKey of methyl 2-[6-bromo-2-(morpholin-4-ylmethyl)-4-phenyl-4H-quinazolin-3-yl]acetate?
The InChIKey is SRIBSBSJNKSMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3/c1-28-21(27)15-26-20(14-25-9-11-29-12-10-25)24-19-8-7-17(23)13-18(19)22(26)16-5-3-2-4-6-16/h2-8,13,22H,9-12,14-15H2,1H3.
What are the key properties of methyl 2-[6-bromo-2-(morpholin-4-ylmethyl)-4-phenyl-4H-quinazolin-3-yl]acetate?
methyl 2-[6-bromo-2-(morpholin-4-ylmethyl)-4-phenyl-4H-quinazolin-3-yl]acetate has a molecular weight of 458.36 g/mol, XLogP of 3.39, 5 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-(morpholin-4-ylmethyl)-4-phenyl-4H-quinazolin-3-yl]acetate is sourced from PubChem (CID 2870470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).