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

C21H25N5O5 — CID 16522673

IUPAC[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-cyanobenzoate
SMILESCCCCN(C(=O)COC(=O)c1ccc(C#N)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C21H25N5O5/c1-3-5-11-25(17-18(23)26(10-4-2)21(30)24-19(17)28)16(27)13-31-20(29)15-8-6-14(12-22)7-9-15/h6-9H,3-5,10-11,13,23H2,1-2H3,(H,24,28,30)
InChIKeyDRLPHXAEKQCNDB-UHFFFAOYSA-N
MW427.46 g/mol
LogP1.39
Rot. Bonds9

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

[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-cyanobenzoate (PubChem CID 16522673) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-cyanobenzoate
PubChem CID16522673
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-cyanobenzoate
SMILESCCCCN(C(=O)COC(=O)c1ccc(C#N)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C21H25N5O5/c1-3-5-11-25(17-18(23)26(10-4-2)21(30)24-19(17)28)16(27)13-31-20(29)15-8-6-14(12-22)7-9-15/h6-9H,3-5,10-11,13,23H2,1-2H3,(H,24,28,30)
InChIKeyDRLPHXAEKQCNDB-UHFFFAOYSA-N
XLogP1.39
TPSA151.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-bromobenzoate
CID 2650940
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-butylbenzoate
CID 43018169
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 16575793
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 16540237
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16526042
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 1,5-dimethylpyrrole-2-carboxylate
CID 38866104
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-methylpropanoate
CID 7782512
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3,4-difluorobenzoate
CID 30307006
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] quinoline-2-carboxylate
CID 2650964
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 16524376
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2651030
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 55394589

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-cyanobenzoate (CID 16522673) is [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-cyanobenzoate is CCCCN(C(=O)COC(=O)c1ccc(C#N)cc1)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] 4-cyanobenzoate?
The InChIKey is DRLPHXAEKQCNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-3-5-11-25(17-18(23)26(10-4-2)21(30)24-19(17)28)16(27)13-31-20(29)15-8-6-14(12-22)7-9-15/h6-9H,3-5,10-11,13,23H2,1-2H3,(H,24,28,30).
What are the key properties of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-cyanobenzoate?
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 427.46 g/mol, XLogP of 1.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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] 4-cyanobenzoate is sourced from PubChem (CID 16522673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).