[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C20H18BrN3O4 — CID 135447035

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c(Br)c1
InChIInChI=1S/C20H18BrN3O4/c1-12-6-7-16(14(21)10-12)23-18(25)11-28-19(26)9-8-17-22-15-5-3-2-4-13(15)20(27)24-17/h2-7,10H,8-9,11H2,1H3,(H,23,25)(H,22,24,27)
InChIKeyVRUGTRMXGNCTMH-UHFFFAOYSA-N
MW444.29 g/mol
LogP3.11
Rot. Bonds6

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135447035) has the molecular formula C20H18BrN3O4 and a molecular weight of 444.29 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135447035
Molecular FormulaC20H18BrN3O4
Molecular Weight444.29 g/mol
Exact Mass443.05
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c(Br)c1
InChIInChI=1S/C20H18BrN3O4/c1-12-6-7-16(14(21)10-12)23-18(25)11-28-19(26)9-8-17-22-15-5-3-2-4-13(15)20(27)24-17/h2-7,10H,8-9,11H2,1H3,(H,23,25)(H,22,24,27)
InChIKeyVRUGTRMXGNCTMH-UHFFFAOYSA-N
XLogP3.11
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135447035) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is Cc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is VRUGTRMXGNCTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O4/c1-12-6-7-16(14(21)10-12)23-18(25)11-28-19(26)9-8-17-22-15-5-3-2-4-13(15)20(27)24-17/h2-7,10H,8-9,11H2,1H3,(H,23,25)(H,22,24,27).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 444.29 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135447035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).