[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C26H26N6O5 — CID 24688068

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H26N6O5/c1-16-21(17(2)32(29-16)19-12-8-5-9-13-19)25(35)37-15-20(33)30(3)22-23(27)31(26(36)28-24(22)34)14-18-10-6-4-7-11-18/h4-13H,14-15,27H2,1-3H3,(H,28,34,36)
InChIKeyYQZALSDOVSOKJH-UHFFFAOYSA-N
MW502.53 g/mol
LogP1.79
Rot. Bonds7

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 24688068) has the molecular formula C26H26N6O5 and a molecular weight of 502.53 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID24688068
Molecular FormulaC26H26N6O5
Molecular Weight502.53 g/mol
Exact Mass502.20
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H26N6O5/c1-16-21(17(2)32(29-16)19-12-8-5-9-13-19)25(35)37-15-20(33)30(3)22-23(27)31(26(36)28-24(22)34)14-18-10-6-4-7-11-18/h4-13H,14-15,27H2,1-3H3,(H,28,34,36)
InChIKeyYQZALSDOVSOKJH-UHFFFAOYSA-N
XLogP1.79
TPSA145.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2116369
[2-(N-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 3940515
[2-(2-Fluoroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4783799
[1-(Cyclohexylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 16279506
[2-(4-Acetamidoanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2551040
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2553847
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-(Cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 3310419
[2-(2-Acetylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4828877
[2-Oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576370
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 25102651
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 25163623

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 24688068) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is YQZALSDOVSOKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O5/c1-16-21(17(2)32(29-16)19-12-8-5-9-13-19)25(35)37-15-20(33)30(3)22-23(27)31(26(36)28-24(22)34)14-18-10-6-4-7-11-18/h4-13H,14-15,27H2,1-3H3,(H,28,34,36).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 502.53 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 24688068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).