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

C27H25ClN4O7 — CID 155317260

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
SMILESCOc1cccc(NC(=O)Cn2c(=O)c3ccccc3n(CC(=O)Nc3cc(Cl)c(OC)cc3OC)c2=O)c1
InChIInChI=1S/C27H25ClN4O7/c1-37-17-8-6-7-16(11-17)29-24(33)15-32-26(35)18-9-4-5-10-21(18)31(27(32)36)14-25(34)30-20-12-19(28)22(38-2)13-23(20)39-3/h4-13H,14-15H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyBGOORSWZZXLTQD-UHFFFAOYSA-N
MW552.97 g/mol
LogP3.12
Rot. Bonds9

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

N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide (PubChem CID 155317260) 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-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
PubChem CID155317260
Molecular FormulaC27H25ClN4O7
Molecular Weight552.97 g/mol
Exact Mass552.14
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
SMILESCOc1cccc(NC(=O)Cn2c(=O)c3ccccc3n(CC(=O)Nc3cc(Cl)c(OC)cc3OC)c2=O)c1
InChIInChI=1S/C27H25ClN4O7/c1-37-17-8-6-7-16(11-17)29-24(33)15-32-26(35)18-9-4-5-10-21(18)31(27(32)36)14-25(34)30-20-12-19(28)22(38-2)13-23(20)39-3/h4-13H,14-15H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyBGOORSWZZXLTQD-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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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide (CID 155317260) is N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide is COc1cccc(NC(=O)Cn2c(=O)c3ccccc3n(CC(=O)Nc3cc(Cl)c(OC)cc3OC)c2=O)c1.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide?
The InChIKey is BGOORSWZZXLTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O7/c1-37-17-8-6-7-16(11-17)29-24(33)15-32-26(35)18-9-4-5-10-21(18)31(27(32)36)14-25(34)30-20-12-19(28)22(38-2)13-23(20)39-3/h4-13H,14-15H2,1-3H3,(H,29,33)(H,30,34).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide?
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(3-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-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide is sourced from PubChem (CID 155317260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).