[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate

C16H17N3O5 — CID 2100848

IUPAC[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C16H17N3O5/c1-9(2)10-5-3-4-6-11(10)17-14(21)8-24-15(22)12-7-13(20)19-16(23)18-12/h3-7,9H,8H2,1-2H3,(H,17,21)(H2,18,19,20,23)
InChIKeyPYAWPYSRJQZBNJ-UHFFFAOYSA-N
MW331.33 g/mol
LogP0.98
Rot. Bonds5

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate (PubChem CID 2100848) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
PubChem CID2100848
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C16H17N3O5/c1-9(2)10-5-3-4-6-11(10)17-14(21)8-24-15(22)12-7-13(20)19-16(23)18-12/h3-7,9H,8H2,1-2H3,(H,17,21)(H2,18,19,20,23)
InChIKeyPYAWPYSRJQZBNJ-UHFFFAOYSA-N
XLogP0.98
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2-propan-2-ylanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 1660565
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2437214
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2447905
[2-(2-Butan-2-ylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 4384517
ethyl (E)-4-[2-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-enoate
CID 5730500
1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 6370521
[2-(2-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 2100846
[2-(3,4-Dimethylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 4851583
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2445406
[1-(2-fluoroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 42601214
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2427170
Acetic acid, 2-[[2-(1-methylethyl)phenyl]amino]-2-oxo-, ethyl ester
CID 362278

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate (CID 2100848) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate is CC(C)c1ccccc1NC(=O)COC(=O)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The InChIKey is PYAWPYSRJQZBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-9(2)10-5-3-4-6-11(10)17-14(21)8-24-15(22)12-7-13(20)19-16(23)18-12/h3-7,9H,8H2,1-2H3,(H,17,21)(H2,18,19,20,23).
What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate?
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate has a molecular weight of 331.33 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 2100848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).