[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C21H20ClN3O4 — CID 135568669

About [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135568669) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

• Compound Name: [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
• PubChem CID: 135568669
• Molecular Formula: C21H20ClN3O4
• Molecular Weight: 413.86 g/mol
• Exact Mass: 413.11
• IUPAC Name: [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
• SMILES: Cc1c(Cl)cccc1NC(=O)[C@@H](C)OC(=O)CCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H20ClN3O4/c1-12-15(22)7-5-9-16(12)24-20(27)13(2)29-19(26)11-10-18-23-17-8-4-3-6-14(17)21(28)25-18/h3-9,13H,10-11H2,1-2H3,(H,24,27)(H,23,25,28)/t13-/m1/s1
• InChIKey: DMISIEGRGHTLMZ-CYBMUJFWSA-N
• XLogP: 3.39
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.86
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?

The IUPAC name of [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135568669) is [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

What is the SMILES notation for [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?

The canonical SMILES for [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is Cc1c(Cl)cccc1NC(=O)[C@@H](C)OC(=O)CCc1nc2ccccc2c(=O)[nH]1.

What is the InChIKey of [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?

The InChIKey is DMISIEGRGHTLMZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-12-15(22)7-5-9-16(12)24-20(27)13(2)29-19(26)11-10-18-23-17-8-4-3-6-14(17)21(28)25-18/h3-9,13H,10-11H2,1-2H3,(H,24,27)(H,23,25,28)/t13-/m1/s1.

What are the key properties of [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?

[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 413.86 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135568669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).