[2-[butyl(ethyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C17H25N5O5 — CID 9289196

IUPAC[2-[butyl(ethyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCCCCN(CC)C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H25N5O5/c1-5-7-8-21(6-2)12(23)10-27-13(24)9-22-11-18-15-14(22)16(25)20(4)17(26)19(15)3/h11H,5-10H2,1-4H3
InChIKeyJVEHFROBIOWPHP-UHFFFAOYSA-N
MW379.42 g/mol
LogP-0.37
Rot. Bonds8

About [2-[butyl(ethyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

[2-[butyl(ethyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 9289196) has the molecular formula C17H25N5O5 and a molecular weight of 379.42 g/mol. Its IUPAC name is [2-[butyl(ethyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name[2-[butyl(ethyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID9289196
Molecular FormulaC17H25N5O5
Molecular Weight379.42 g/mol
Exact Mass379.19
IUPAC Name[2-[butyl(ethyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCCCCN(CC)C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H25N5O5/c1-5-7-8-21(6-2)12(23)10-27-13(24)9-22-11-18-15-14(22)16(25)20(4)17(26)19(15)3/h11H,5-10H2,1-4H3
InChIKeyJVEHFROBIOWPHP-UHFFFAOYSA-N
XLogP-0.37
TPSA108.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4692441
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4544769
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 25390660
[2-oxo-2-(prop-2-enylamino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3340826
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 5012247
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-N-ethyl-3-hydroxybutanamide
CID 110176026
[2-(cyclohexylamino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4240792
(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl ethyl carbonate
CID 23455264
(2-naphthalen-1-yl-2-oxoethyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 9360657
ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate
CID 1116251
N-[3-(diethylamino)propyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 3126535
N-[3-(diethylamino)propyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;hydrochloride
CID 24844053

Frequently Asked Questions

What is the IUPAC name of [2-[butyl(ethyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of [2-[butyl(ethyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 9289196) is [2-[butyl(ethyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for [2-[butyl(ethyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for [2-[butyl(ethyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is CCCCN(CC)C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of [2-[butyl(ethyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is JVEHFROBIOWPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O5/c1-5-7-8-21(6-2)12(23)10-27-13(24)9-22-11-18-15-14(22)16(25)20(4)17(26)19(15)3/h11H,5-10H2,1-4H3.
What are the key properties of [2-[butyl(ethyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
[2-[butyl(ethyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 379.42 g/mol, XLogP of -0.37, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl(ethyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 9289196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).