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

C26H23ClN4O7 — CID 155317252

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
SMILESCOc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)Nc3ccc(O)cc3)c(=O)c3ccccc32)cc1Cl
InChIInChI=1S/C26H23ClN4O7/c1-37-21-12-22(38-2)19(11-18(21)27)29-24(34)13-30-20-6-4-3-5-17(20)25(35)31(26(30)36)14-23(33)28-15-7-9-16(32)10-8-15/h3-12,32H,13-14H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyMQJIBWCCRRCRNJ-UHFFFAOYSA-N
MW538.94 g/mol
LogP2.82
Rot. Bonds8

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

N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide (PubChem CID 155317252) has the molecular formula C26H23ClN4O7 and a molecular weight of 538.94 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
PubChem CID155317252
Molecular FormulaC26H23ClN4O7
Molecular Weight538.94 g/mol
Exact Mass538.13
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
SMILESCOc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)Nc3ccc(O)cc3)c(=O)c3ccccc32)cc1Cl
InChIInChI=1S/C26H23ClN4O7/c1-37-21-12-22(38-2)19(11-18(21)27)29-24(34)13-30-20-6-4-3-5-17(20)25(35)31(26(30)36)14-23(33)28-15-7-9-16(32)10-8-15/h3-12,32H,13-14H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyMQJIBWCCRRCRNJ-UHFFFAOYSA-N
XLogP2.82
TPSA140.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.94
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide (CID 155317252) is N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide is COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)Nc3ccc(O)cc3)c(=O)c3ccccc32)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide?
The InChIKey is MQJIBWCCRRCRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O7/c1-37-21-12-22(38-2)19(11-18(21)27)29-24(34)13-30-20-6-4-3-5-17(20)25(35)31(26(30)36)14-23(33)28-15-7-9-16(32)10-8-15/h3-12,32H,13-14H2,1-2H3,(H,28,33)(H,29,34).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide?
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide has a molecular weight of 538.94 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 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-(4-hydroxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide is sourced from PubChem (CID 155317252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).