[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate

C16H17N3O5 — CID 2447905

IUPAC[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESCC(C)c1ccc(NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H17N3O5/c1-9(2)10-3-5-11(6-4-10)18-13(20)8-24-15(22)12-7-17-16(23)19-14(12)21/h3-7,9H,8H2,1-2H3,(H,18,20)(H2,17,19,21,23)
InChIKeyMZCLTVMPWCYODF-UHFFFAOYSA-N
MW331.33 g/mol
LogP0.98
Rot. Bonds5

About [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate

[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate (PubChem CID 2447905) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
PubChem CID2447905
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESCC(C)c1ccc(NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H17N3O5/c1-9(2)10-3-5-11(6-4-10)18-13(20)8-24-15(22)12-7-17-16(23)19-14(12)21/h3-7,9H,8H2,1-2H3,(H,18,20)(H2,17,19,21,23)
InChIKeyMZCLTVMPWCYODF-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-(2-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2447912
[2-(3,4-Dimethylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 4851583
(2-anilino-2-oxoethyl) 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100676
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 2100848
[2-(2-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100887
[2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100692
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2346545
CID 139216042
CID 139216042
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2352994
(2-Amino-2-oxoethyl) 2-(4-ethyl-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylate
CID 69804927
Ethyl 3-[(4-methylphenyl)amino]-2-{[(4-methylphenyl)amino]carbonyl}acrylate
CID 13794163
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2411097

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate (CID 2447905) is [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate is CC(C)c1ccc(NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)cc1.
What is the InChIKey of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The InChIKey is MZCLTVMPWCYODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-9(2)10-3-5-11(6-4-10)18-13(20)8-24-15(22)12-7-17-16(23)19-14(12)21/h3-7,9H,8H2,1-2H3,(H,18,20)(H2,17,19,21,23).
What are the key properties of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-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-(4-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2447905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).