N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide

C27H25ClN4O7 — CID 155317233

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
SMILESCOc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)Nc3ccccc3OC)c(=O)c3ccccc32)cc1Cl
InChIInChI=1S/C27H25ClN4O7/c1-37-21-11-7-5-9-18(21)29-25(34)15-32-26(35)16-8-4-6-10-20(16)31(27(32)36)14-24(33)30-19-12-17(28)22(38-2)13-23(19)39-3/h4-13H,14-15H2,1-3H3,(H,29,34)(H,30,33)
InChIKeyKZTLYWHETNSNMZ-UHFFFAOYSA-N
MW552.97 g/mol
LogP3.12
Rot. Bonds9

About N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide

N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide (PubChem CID 155317233) has the molecular formula C27H25ClN4O7 and a molecular weight of 552.97 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
PubChem CID155317233
Molecular FormulaC27H25ClN4O7
Molecular Weight552.97 g/mol
Exact Mass552.14
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
SMILESCOc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)Nc3ccccc3OC)c(=O)c3ccccc32)cc1Cl
InChIInChI=1S/C27H25ClN4O7/c1-37-21-11-7-5-9-18(21)29-25(34)15-32-26(35)16-8-4-6-10-20(16)31(27(32)36)14-24(33)30-19-12-17(28)22(38-2)13-23(19)39-3/h4-13H,14-15H2,1-3H3,(H,29,34)(H,30,33)
InChIKeyKZTLYWHETNSNMZ-UHFFFAOYSA-N
XLogP3.12
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.97
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

{1-[(5-Chloro-2,4-dimethoxy-phenylcarbamoyl)-methyl]-2,4-dioxo-1,4-dihydro-2H-quinazolin-3-yl}-acetic acid
CID 24896589
N-(3-chloro-4-methoxyphenyl)-3-(2-methoxyethyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 15995157
N-(5-chloro-2,4-dimethoxyphenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]quinazolin-1-yl]acetamide
CID 25164630
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(2-hydroxyethylamino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 59317699
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(methylamino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 155317215
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(dimethylamino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 155317223
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 155317244
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 155317252
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 155317260
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 155317268
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 155317277
2-[1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 155322874

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide (CID 155317233) is N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide is COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)Nc3ccccc3OC)c(=O)c3ccccc32)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide?
The InChIKey is KZTLYWHETNSNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O7/c1-37-21-11-7-5-9-18(21)29-25(34)15-32-26(35)16-8-4-6-10-20(16)31(27(32)36)14-24(33)30-19-12-17(28)22(38-2)13-23(19)39-3/h4-13H,14-15H2,1-3H3,(H,29,34)(H,30,33).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide?
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide has a molecular weight of 552.97 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide is sourced from PubChem (CID 155317233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).