[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C21H20ClN3O5 — CID 135858574

IUPAC[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H20ClN3O5/c1-12-9-16(17(29-2)10-14(12)22)24-19(26)11-30-20(27)8-7-18-23-15-6-4-3-5-13(15)21(28)25-18/h3-6,9-10H,7-8,11H2,1-2H3,(H,24,26)(H,23,25,28)
InChIKeyQEFWOYCJPOMJMY-UHFFFAOYSA-N
MW429.86 g/mol
LogP3.01
Rot. Bonds7

About [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135858574) has the molecular formula C21H20ClN3O5 and a molecular weight of 429.86 g/mol. Its IUPAC name is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135858574
Molecular FormulaC21H20ClN3O5
Molecular Weight429.86 g/mol
Exact Mass429.11
IUPAC Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H20ClN3O5/c1-12-9-16(17(29-2)10-14(12)22)24-19(26)11-30-20(27)8-7-18-23-15-6-4-3-5-13(15)21(28)25-18/h3-6,9-10H,7-8,11H2,1-2H3,(H,24,26)(H,23,25,28)
InChIKeyQEFWOYCJPOMJMY-UHFFFAOYSA-N
XLogP3.01
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135858574) is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is COc1cc(Cl)c(C)cc1NC(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is QEFWOYCJPOMJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O5/c1-12-9-16(17(29-2)10-14(12)22)24-19(26)11-30-20(27)8-7-18-23-15-6-4-3-5-13(15)21(28)25-18/h3-6,9-10H,7-8,11H2,1-2H3,(H,24,26)(H,23,25,28).
What are the key properties of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 429.86 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135858574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).