[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

C20H21N5O5 — CID 2125032

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc2)n1
InChIInChI=1S/C20H21N5O5/c1-11-9-12(2)25(22-11)14-7-5-13(6-8-14)19(28)30-10-15(26)16-17(21)23(3)20(29)24(4)18(16)27/h5-9H,10,21H2,1-4H3
InChIKeyOTALWYLVMRPKLC-UHFFFAOYSA-N
MW411.42 g/mol
LogP0.51
Rot. Bonds5

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 2125032) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID2125032
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc2)n1
InChIInChI=1S/C20H21N5O5/c1-11-9-12(2)25(22-11)14-7-5-13(6-8-14)19(28)30-10-15(26)16-17(21)23(3)20(29)24(4)18(16)27/h5-9H,10,21H2,1-4H3
InChIKeyOTALWYLVMRPKLC-UHFFFAOYSA-N
XLogP0.51
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[2-(2-Fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791006
3,5-Dimethyl-1-phenyl-4-pyrazolecarboxylic acid [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxo-5-pyrimidinyl]-2-oxoethyl] ester
CID 2999180
[1-(4-Carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16278673
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4784361
[2-(2-Fluoro-4-methylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791067
ethyl 4-[({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]benzoate
CID 16193480
Ethyl 4-[3-(3,5-dimethyl-1H-pyrazol-1-YL)butanamido]benzoate
CID 16026601
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2125747
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2487889
[2-(Ethylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2080785
1-(4-ethoxycarbonyl-phenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 2741129
(2-Anilino-2-oxoethyl) 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2125745

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 2125032) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc2)n1.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is OTALWYLVMRPKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5/c1-11-9-12(2)25(22-11)14-7-5-13(6-8-14)19(28)30-10-15(26)16-17(21)23(3)20(29)24(4)18(16)27/h5-9H,10,21H2,1-4H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 411.42 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 2125032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).