2-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]acetic acid

C20H18ClN3O7 — CID 24896589

IUPAC2-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]acetic acid
SMILESCOc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)O)c(=O)c3ccccc32)cc1Cl
InChIInChI=1S/C20H18ClN3O7/c1-30-15-8-16(31-2)13(7-12(15)21)22-17(25)9-23-14-6-4-3-5-11(14)19(28)24(20(23)29)10-18(26)27/h3-8H,9-10H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyGCBKYZIVRCZIQF-UHFFFAOYSA-N
MW447.83 g/mol
LogP1.56
Rot. Bonds7

About 2-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]acetic acid

2-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]acetic acid (PubChem CID 24896589) has the molecular formula C20H18ClN3O7 and a molecular weight of 447.83 g/mol. Its IUPAC name is 2-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]acetic acid
PubChem CID24896589
Molecular FormulaC20H18ClN3O7
Molecular Weight447.83 g/mol
Exact Mass447.08
IUPAC Name2-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]acetic acid
SMILESCOc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)O)c(=O)c3ccccc32)cc1Cl
InChIInChI=1S/C20H18ClN3O7/c1-30-15-8-16(31-2)13(7-12(15)21)22-17(25)9-23-14-6-4-3-5-11(14)19(28)24(20(23)29)10-18(26)27/h3-8H,9-10H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyGCBKYZIVRCZIQF-UHFFFAOYSA-N
XLogP1.56
TPSA128.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.83
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]acetic acid (CID 24896589) is 2-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]acetic acid is COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)O)c(=O)c3ccccc32)cc1Cl.
What is the InChIKey of 2-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]acetic acid?
The InChIKey is GCBKYZIVRCZIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O7/c1-30-15-8-16(31-2)13(7-12(15)21)22-17(25)9-23-14-6-4-3-5-11(14)19(28)24(20(23)29)10-18(26)27/h3-8H,9-10H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 2-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]acetic acid?
2-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]acetic acid has a molecular weight of 447.83 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]acetic acid is sourced from PubChem (CID 24896589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).