[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate

C16H17N3O5 — CID 4851583

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESCc1ccc(NC(=O)COC(=O)Cn2ccc(=O)[nH]c2=O)cc1C
InChIInChI=1S/C16H17N3O5/c1-10-3-4-12(7-11(10)2)17-14(21)9-24-15(22)8-19-6-5-13(20)18-16(19)23/h3-7H,8-9H2,1-2H3,(H,17,21)(H,18,20,23)
InChIKeyQTJBSRUDLGEILV-UHFFFAOYSA-N
MW331.33 g/mol
LogP0.34
Rot. Bonds5

About [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate

[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 4851583) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
PubChem CID4851583
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESCc1ccc(NC(=O)COC(=O)Cn2ccc(=O)[nH]c2=O)cc1C
InChIInChI=1S/C16H17N3O5/c1-10-3-4-12(7-11(10)2)17-14(21)9-24-15(22)8-19-6-5-13(20)18-16(19)23/h3-7H,8-9H2,1-2H3,(H,17,21)(H,18,20,23)
InChIKeyQTJBSRUDLGEILV-UHFFFAOYSA-N
XLogP0.34
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(2-Hydroxyethoxy)ethyl]-6-(3-ethyl-4-methylanilino)uracil
CID 9905682
3-(4-Methoxybutyl)-6-(3-ethyl-4-methylanilino)uracil
CID 10088093
3-ethyl-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
CID 10107347
6-(3-Ethyl-4-methyl-phenylamino)-3-(3-morpholin-4-yl-propyl)-1H-pyrimidine-2,4-dione
CID 10150380
6-(3-Ethyl-4-methyl-phenylamino)-3-(4-morpholin-4-yl-butyl)-1H-pyrimidine-2,4-dione
CID 10151095
3-[4-(Ethoxycarbonyl)butyl]-6-(3-ethyl-4-methylanilino)uracil
CID 10215774
3-(4-Acetoxybutyl)-6-(3-ethyl-4-methylanilino)uracil
CID 10309080
6-(3-Ethyl-4-methyl-phenylamino)-3-(2-methoxy-ethyl)-1H-pyrimidine-2,4-dione
CID 10542470
6-(3-Ethyl-4-methyl-phenylamino)-3-(2-hydroxy-ethyl)-1H-pyrimidine-2,4-dione
CID 10637172
6-(3-Ethyl-4-methyl-phenylamino)-3-{2-[2-(2-hydroxy-ethoxy)-ethoxy]-ethyl}-1H-pyrimidine-2,4-dione
CID 11523710
6-(3-Ethyl-4-methyl-phenylamino)-3-[2-(2-methoxy-ethoxy)-ethyl]-1H-pyrimidine-2,4-dione
CID 11551977
Morpholine-4-carboxylic acid 4-[4-(3-ethyl-4-methyl-phenylamino)-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl]-butyl ester
CID 11568170

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate (CID 4851583) is [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate is Cc1ccc(NC(=O)COC(=O)Cn2ccc(=O)[nH]c2=O)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The InChIKey is QTJBSRUDLGEILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-10-3-4-12(7-11(10)2)17-14(21)9-24-15(22)8-19-6-5-13(20)18-16(19)23/h3-7H,8-9H2,1-2H3,(H,17,21)(H,18,20,23).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 331.33 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 4851583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).