[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate

C15H15N3O5 — CID 23933463

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)cc1C
InChIInChI=1S/C15H15N3O5/c1-8-3-4-10(5-9(8)2)17-12(19)7-23-14(21)11-6-16-15(22)18-13(11)20/h3-6H,7H2,1-2H3,(H,17,19)(H2,16,18,20,22)
InChIKeyITKMWRUMGLJUND-UHFFFAOYSA-N
MW317.30 g/mol
LogP0.48
Rot. Bonds4

About [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate

[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate (PubChem CID 23933463) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
PubChem CID23933463
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)cc1C
InChIInChI=1S/C15H15N3O5/c1-8-3-4-10(5-9(8)2)17-12(19)7-23-14(21)11-6-16-15(22)18-13(11)20/h3-6H,7H2,1-2H3,(H,17,19)(H2,16,18,20,22)
InChIKeyITKMWRUMGLJUND-UHFFFAOYSA-N
XLogP0.48
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 23939647
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 25047160
[2-(3-nitroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100965
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798138
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 23850851
[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536650
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229186
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619845
[2-(3,4-dimethylanilino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate
CID 4828784
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate
CID 126215267
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2411097
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2338198

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate (CID 23933463) is [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate is Cc1ccc(NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The InChIKey is ITKMWRUMGLJUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-8-3-4-10(5-9(8)2)17-12(19)7-23-14(21)11-6-16-15(22)18-13(11)20/h3-6H,7H2,1-2H3,(H,17,19)(H2,16,18,20,22).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate has a molecular weight of 317.30 g/mol, XLogP of 0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 23933463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).