methyl 2-[8-[[butyl(ethyl)amino]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate

C16H25N5O4 — CID 7137212

IUPACmethyl 2-[8-[[butyl(ethyl)amino]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate
SMILESCCCCN(CC)Cc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(=O)OC
InChIInChI=1S/C16H25N5O4/c1-5-7-8-20(6-2)9-11-17-14-13(21(11)10-12(22)25-4)15(23)18-16(24)19(14)3/h5-10H2,1-4H3,(H,18,23,24)
InChIKeyZZFXHPWYOQAGDK-UHFFFAOYSA-N
MW351.41 g/mol
LogP0.22
Rot. Bonds8

About methyl 2-[8-[[butyl(ethyl)amino]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate

methyl 2-[8-[[butyl(ethyl)amino]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate (PubChem CID 7137212) has the molecular formula C16H25N5O4 and a molecular weight of 351.41 g/mol. Its IUPAC name is methyl 2-[8-[[butyl(ethyl)amino]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-[[butyl(ethyl)amino]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate
PubChem CID7137212
Molecular FormulaC16H25N5O4
Molecular Weight351.41 g/mol
Exact Mass351.19
IUPAC Namemethyl 2-[8-[[butyl(ethyl)amino]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate
SMILESCCCCN(CC)Cc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(=O)OC
InChIInChI=1S/C16H25N5O4/c1-5-7-8-20(6-2)9-11-17-14-13(21(11)10-12(22)25-4)15(23)18-16(24)19(14)3/h5-10H2,1-4H3,(H,18,23,24)
InChIKeyZZFXHPWYOQAGDK-UHFFFAOYSA-N
XLogP0.22
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[8-[[butyl(ethyl)amino]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate with MolForge

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Related Compounds

8-[(dipropylamino)methyl]-7-ethyl-3-methylpurine-2,6-dione
CID 7137080
8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione
CID 3620637
8-[(dipropylamino)methyl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione
CID 7137206
pentyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate
CID 3093805
methyl 2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 27370828
methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate
CID 3505877
ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate
CID 3097617
methyl 2-[3-methyl-8-(4-methylanilino)-2,6-dioxopurin-7-yl]acetate
CID 16618694
ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3120051
8-(dibutylamino)-7-ethyl-3-methylpurine-2,6-dione
CID 3097484
8-(dipentylamino)-7-ethyl-3-methylpurine-2,6-dione
CID 3097485
8-(3-methoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione
CID 7025678

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-[[butyl(ethyl)amino]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate?
The IUPAC name of methyl 2-[8-[[butyl(ethyl)amino]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate (CID 7137212) is methyl 2-[8-[[butyl(ethyl)amino]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate.
What is the SMILES notation for methyl 2-[8-[[butyl(ethyl)amino]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate?
The canonical SMILES for methyl 2-[8-[[butyl(ethyl)amino]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate is CCCCN(CC)Cc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(=O)OC.
What is the InChIKey of methyl 2-[8-[[butyl(ethyl)amino]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate?
The InChIKey is ZZFXHPWYOQAGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O4/c1-5-7-8-20(6-2)9-11-17-14-13(21(11)10-12(22)25-4)15(23)18-16(24)19(14)3/h5-10H2,1-4H3,(H,18,23,24).
What are the key properties of methyl 2-[8-[[butyl(ethyl)amino]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate?
methyl 2-[8-[[butyl(ethyl)amino]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate has a molecular weight of 351.41 g/mol, XLogP of 0.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-[[butyl(ethyl)amino]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate is sourced from PubChem (CID 7137212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).