tert-butyl N-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-N-methylcarbamate;ethane

C25H49N5O4 — CID 142299915

IUPACtert-butyl N-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-N-methylcarbamate;ethane
SMILESCC.CC.CC.CN(CCCCCCn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H31N5O4.3C2H6/c1-19(2,3)28-18(27)21(4)11-9-7-8-10-12-24-13-20-15-14(24)16(25)23(6)17(26)22(15)5;3*1-2/h13H,7-12H2,1-6H3;3*1-2H3
InChIKeyKJRYDTJYGFNJIX-UHFFFAOYSA-N
MW483.70 g/mol
LogP4.94
Rot. Bonds7

About tert-butyl N-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-N-methylcarbamate;ethane

tert-butyl N-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-N-methylcarbamate;ethane (PubChem CID 142299915) has the molecular formula C25H49N5O4 and a molecular weight of 483.70 g/mol. Its IUPAC name is tert-butyl N-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-N-methylcarbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-N-methylcarbamate;ethane
PubChem CID142299915
Molecular FormulaC25H49N5O4
Molecular Weight483.70 g/mol
Exact Mass483.38
IUPAC Nametert-butyl N-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-N-methylcarbamate;ethane
SMILESCC.CC.CC.CN(CCCCCCn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H31N5O4.3C2H6/c1-19(2,3)28-18(27)21(4)11-9-7-8-10-12-24-13-20-15-14(24)16(25)23(6)17(26)22(15)5;3*1-2/h13H,7-12H2,1-6H3;3*1-2H3
InChIKeyKJRYDTJYGFNJIX-UHFFFAOYSA-N
XLogP4.94
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.70
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 28328
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione
CID 67820217
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-[(2-methylphenyl)methyl]butanamide
CID 51158178
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-[10-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-dimethylazaniumyl]decyl]-dimethylazanium
CID 24833043
N-tert-butyl-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 6458777
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074
7-[hexyl(methyl)amino]-1,3-dimethylpurine-2,6-dione
CID 146403548
N-[3-(diethylamino)propyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 3126535
4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methoxy]-N,N-dimethylbutanamide
CID 23455270

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-N-methylcarbamate;ethane?
The IUPAC name of tert-butyl N-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-N-methylcarbamate;ethane (CID 142299915) is tert-butyl N-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-N-methylcarbamate;ethane.
What is the SMILES notation for tert-butyl N-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-N-methylcarbamate;ethane?
The canonical SMILES for tert-butyl N-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-N-methylcarbamate;ethane is CC.CC.CC.CN(CCCCCCn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-N-methylcarbamate;ethane?
The InChIKey is KJRYDTJYGFNJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O4.3C2H6/c1-19(2,3)28-18(27)21(4)11-9-7-8-10-12-24-13-20-15-14(24)16(25)23(6)17(26)22(15)5;3*1-2/h13H,7-12H2,1-6H3;3*1-2H3.
What are the key properties of tert-butyl N-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-N-methylcarbamate;ethane?
tert-butyl N-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-N-methylcarbamate;ethane has a molecular weight of 483.70 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-N-methylcarbamate;ethane is sourced from PubChem (CID 142299915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).