[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

C21H29N5O6 — CID 16524376

IUPAC[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCCCN(C(=O)COC(=O)c1cccnc1OCC)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C21H29N5O6/c1-4-7-12-25(16-17(22)26(11-5-2)21(30)24-18(16)28)15(27)13-32-20(29)14-9-8-10-23-19(14)31-6-3/h8-10H,4-7,11-13,22H2,1-3H3,(H,24,28,30)
InChIKeyJROOFEACCIXMDN-UHFFFAOYSA-N
MW447.49 g/mol
LogP1.31
Rot. Bonds11

About [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (PubChem CID 16524376) has the molecular formula C21H29N5O6 and a molecular weight of 447.49 g/mol. Its IUPAC name is [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
PubChem CID16524376
Molecular FormulaC21H29N5O6
Molecular Weight447.49 g/mol
Exact Mass447.21
IUPAC Name[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCCCN(C(=O)COC(=O)c1cccnc1OCC)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C21H29N5O6/c1-4-7-12-25(16-17(22)26(11-5-2)21(30)24-18(16)28)15(27)13-32-20(29)14-9-8-10-23-19(14)31-6-3/h8-10H,4-7,11-13,22H2,1-3H3,(H,24,28,30)
InChIKeyJROOFEACCIXMDN-UHFFFAOYSA-N
XLogP1.31
TPSA149.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate with MolForge

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Related Compounds

[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] 2-hydroxybenzoate
CID 16540237
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 16529866
[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] quinoline-2-carboxylate
CID 2650964
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 16515152
[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] 1,5-dimethylpyrrole-2-carboxylate
CID 38866104
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2,6-dimethylquinoline-3-carboxylate
CID 55467005
[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-methylpropanoate
CID 7782512
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-cyanobenzoate
CID 16522673

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (CID 16524376) is [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is CCCCN(C(=O)COC(=O)c1cccnc1OCC)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] 2-ethoxypyridine-3-carboxylate?
The InChIKey is JROOFEACCIXMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O6/c1-4-7-12-25(16-17(22)26(11-5-2)21(30)24-18(16)28)15(27)13-32-20(29)14-9-8-10-23-19(14)31-6-3/h8-10H,4-7,11-13,22H2,1-3H3,(H,24,28,30).
What are the key properties of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 447.49 g/mol, XLogP of 1.31, 11 rotatable bonds, 2 hydrogen bond donors, and 9 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] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 16524376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).