methyl 2-[6-bromo-4-(2-chlorophenyl)-2-methyl-4H-quinazolin-3-yl]acetate

C18H16BrClN2O2 — CID 3117554

IUPACmethyl 2-[6-bromo-4-(2-chlorophenyl)-2-methyl-4H-quinazolin-3-yl]acetate
SMILESCOC(=O)CN1C(C)=Nc2ccc(Br)cc2C1c1ccccc1Cl
InChIInChI=1S/C18H16BrClN2O2/c1-11-21-16-8-7-12(19)9-14(16)18(22(11)10-17(23)24-2)13-5-3-4-6-15(13)20/h3-9,18H,10H2,1-2H3
InChIKeyJFJDDFYRSYRPDO-UHFFFAOYSA-N
MW407.70 g/mol
LogP4.73
Rot. Bonds3

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

methyl 2-[6-bromo-4-(2-chlorophenyl)-2-methyl-4H-quinazolin-3-yl]acetate (PubChem CID 3117554) has the molecular formula C18H16BrClN2O2 and a molecular weight of 407.70 g/mol. Its IUPAC name is methyl 2-[6-bromo-4-(2-chlorophenyl)-2-methyl-4H-quinazolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-bromo-4-(2-chlorophenyl)-2-methyl-4H-quinazolin-3-yl]acetate
PubChem CID3117554
Molecular FormulaC18H16BrClN2O2
Molecular Weight407.70 g/mol
Exact Mass406.01
IUPAC Namemethyl 2-[6-bromo-4-(2-chlorophenyl)-2-methyl-4H-quinazolin-3-yl]acetate
SMILESCOC(=O)CN1C(C)=Nc2ccc(Br)cc2C1c1ccccc1Cl
InChIInChI=1S/C18H16BrClN2O2/c1-11-21-16-8-7-12(19)9-14(16)18(22(11)10-17(23)24-2)13-5-3-4-6-15(13)20/h3-9,18H,10H2,1-2H3
InChIKeyJFJDDFYRSYRPDO-UHFFFAOYSA-N
XLogP4.73
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.70
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-bromo-4-(2-chlorophenyl)-2-methyl-4H-quinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[6-bromo-4-(2-chlorophenyl)-2-methyl-4H-quinazolin-3-yl]acetate (CID 3117554) is methyl 2-[6-bromo-4-(2-chlorophenyl)-2-methyl-4H-quinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-bromo-4-(2-chlorophenyl)-2-methyl-4H-quinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[6-bromo-4-(2-chlorophenyl)-2-methyl-4H-quinazolin-3-yl]acetate is COC(=O)CN1C(C)=Nc2ccc(Br)cc2C1c1ccccc1Cl.
What is the InChIKey of methyl 2-[6-bromo-4-(2-chlorophenyl)-2-methyl-4H-quinazolin-3-yl]acetate?
The InChIKey is JFJDDFYRSYRPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN2O2/c1-11-21-16-8-7-12(19)9-14(16)18(22(11)10-17(23)24-2)13-5-3-4-6-15(13)20/h3-9,18H,10H2,1-2H3.
What are the key properties of methyl 2-[6-bromo-4-(2-chlorophenyl)-2-methyl-4H-quinazolin-3-yl]acetate?
methyl 2-[6-bromo-4-(2-chlorophenyl)-2-methyl-4H-quinazolin-3-yl]acetate has a molecular weight of 407.70 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-bromo-4-(2-chlorophenyl)-2-methyl-4H-quinazolin-3-yl]acetate is sourced from PubChem (CID 3117554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).