[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] benzoate

C20H26N4O5 — CID 2651037

IUPAC[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] benzoate
SMILESCCCCN(C(=O)COC(=O)c1ccccc1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C20H26N4O5/c1-3-5-12-23(15(25)13-29-19(27)14-9-7-6-8-10-14)16-17(21)24(11-4-2)20(28)22-18(16)26/h6-10H,3-5,11-13,21H2,1-2H3,(H,22,26,28)
InChIKeyMMZZQFKKEBQLQC-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.52
Rot. Bonds9

About [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] benzoate

[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] benzoate (PubChem CID 2651037) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] benzoate
PubChem CID2651037
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] benzoate
SMILESCCCCN(C(=O)COC(=O)c1ccccc1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C20H26N4O5/c1-3-5-12-23(15(25)13-29-19(27)14-9-7-6-8-10-14)16-17(21)24(11-4-2)20(28)22-18(16)26/h6-10H,3-5,11-13,21H2,1-2H3,(H,22,26,28)
InChIKeyMMZZQFKKEBQLQC-UHFFFAOYSA-N
XLogP1.52
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

(1-Oxo-1-phenylpropan-2-yl) 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 24979773
methyl 4-[(E)-3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-3-oxoprop-1-enyl]benzoate
CID 2528685
[2-[(6-Amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 4-methylbenzoate
CID 4853647
[2-[(6-Amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 4853648
[2-[(6-Amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-ethylbenzoate
CID 4853650
[2-[(6-Amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 24687643
[2-Oxo-2-(4-propylphenyl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 24981522
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-formylbenzoate
CID 25163304
[2-(Cyclopentylcarbamoylamino)-2-oxoethyl] benzoate
CID 2516943
[2-[(6-Amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 4856558
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-phenylbenzoate
CID 24687721
[2-[(6-Amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(3-acetylphenoxy)acetate
CID 24687891

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] benzoate?
The IUPAC name of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] benzoate (CID 2651037) is [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] benzoate.
What is the SMILES notation for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] benzoate?
The canonical SMILES for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] benzoate is CCCCN(C(=O)COC(=O)c1ccccc1)c1c(N)n(CCC)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] benzoate?
The InChIKey is MMZZQFKKEBQLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-3-5-12-23(15(25)13-29-19(27)14-9-7-6-8-10-14)16-17(21)24(11-4-2)20(28)22-18(16)26/h6-10H,3-5,11-13,21H2,1-2H3,(H,22,26,28).
What are the key properties of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] benzoate?
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] benzoate has a molecular weight of 402.45 g/mol, XLogP of 1.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] benzoate is sourced from PubChem (CID 2651037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).