2-[7-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid

C20H18ClN3O7 — CID 69043101

IUPAC2-[7-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid
SMILESCOc1cc(OC)c(NC(=O)Cc2ccc3c(=O)n(CC(=O)O)c(=O)[nH]c3c2)cc1Cl
InChIInChI=1S/C20H18ClN3O7/c1-30-15-8-16(31-2)14(7-12(15)21)22-17(25)6-10-3-4-11-13(5-10)23-20(29)24(19(11)28)9-18(26)27/h3-5,7-8H,6,9H2,1-2H3,(H,22,25)(H,23,29)(H,26,27)
InChIKeyHOVKHPZZJXVUES-UHFFFAOYSA-N
MW447.83 g/mol
LogP1.63
Rot. Bonds7

About 2-[7-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid

2-[7-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid (PubChem CID 69043101) has the molecular formula C20H18ClN3O7 and a molecular weight of 447.83 g/mol. Its IUPAC name is 2-[7-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid
PubChem CID69043101
Molecular FormulaC20H18ClN3O7
Molecular Weight447.83 g/mol
Exact Mass447.08
IUPAC Name2-[7-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid
SMILESCOc1cc(OC)c(NC(=O)Cc2ccc3c(=O)n(CC(=O)O)c(=O)[nH]c3c2)cc1Cl
InChIInChI=1S/C20H18ClN3O7/c1-30-15-8-16(31-2)14(7-12(15)21)22-17(25)6-10-3-4-11-13(5-10)23-20(29)24(19(11)28)9-18(26)27/h3-5,7-8H,6,9H2,1-2H3,(H,22,25)(H,23,29)(H,26,27)
InChIKeyHOVKHPZZJXVUES-UHFFFAOYSA-N
XLogP1.63
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.83
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[7-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid with MolForge

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 55811394
N-(5-chloro-2,4-dimethoxyphenyl)-6-(2,4-dioxo-1H-quinazolin-3-yl)hexanamide
CID 4905587
N-(4-chloro-2,5-dimethoxyphenyl)-2-(3,4-dimethylphenyl)acetamide
CID 8501521
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 110772221
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 42059549
N-(5-chloro-2,4-dimethoxyphenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetamide
CID 46247876
2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 26260742
N-(5-chloro-2,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanamide
CID 51310881
N-(5-cyano-2-methoxyphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)acetamide
CID 49181940
N-(5-chloro-2,4-dimethoxyphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamide
CID 4909904
2-amino-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 24690060
N-(5-chloro-2,4-dimethoxyphenyl)-2-methoxyacetamide
CID 836298

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid?
The IUPAC name of 2-[7-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid (CID 69043101) is 2-[7-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid?
The canonical SMILES for 2-[7-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid is COc1cc(OC)c(NC(=O)Cc2ccc3c(=O)n(CC(=O)O)c(=O)[nH]c3c2)cc1Cl.
What is the InChIKey of 2-[7-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid?
The InChIKey is HOVKHPZZJXVUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O7/c1-30-15-8-16(31-2)14(7-12(15)21)22-17(25)6-10-3-4-11-13(5-10)23-20(29)24(19(11)28)9-18(26)27/h3-5,7-8H,6,9H2,1-2H3,(H,22,25)(H,23,29)(H,26,27).
What are the key properties of 2-[7-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid?
2-[7-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid has a molecular weight of 447.83 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid is sourced from PubChem (CID 69043101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).