1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione

C14H22N4O2 — CID 13277161

IUPAC1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1cnc2c1c(=O)n(C)c(=O)n2CC(C)C
InChIInChI=1S/C14H22N4O2/c1-9(2)6-17-8-15-12-11(17)13(19)16(5)14(20)18(12)7-10(3)4/h8-10H,6-7H2,1-5H3
InChIKeyMJMVZBRCBZFOTE-UHFFFAOYSA-N
MW278.36 g/mol
LogP1.21
Rot. Bonds4

About 1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione

1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione (PubChem CID 13277161) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione
PubChem CID13277161
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1cnc2c1c(=O)n(C)c(=O)n2CC(C)C
InChIInChI=1S/C14H22N4O2/c1-9(2)6-17-8-15-12-11(17)13(19)16(5)14(20)18(12)7-10(3)4/h8-10H,6-7H2,1-5H3
InChIKeyMJMVZBRCBZFOTE-UHFFFAOYSA-N
XLogP1.21
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(2-aminobutyl)-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 82465531
7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 3041753
1-(3-hydroxypropyl)-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 110891810
1-methyl-3-(2-methylpropyl)-7-(2H-pyridin-1-ylmethyl)purine-2,6-dione
CID 23455225
[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl benzoate
CID 23455172
7-(1-ethoxyethyl)-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 23455241
7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198
7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 69053348
7-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 21272131
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406
1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide
CID 110175939

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione (CID 13277161) is 1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione is CC(C)Cn1cnc2c1c(=O)n(C)c(=O)n2CC(C)C.
What is the InChIKey of 1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione?
The InChIKey is MJMVZBRCBZFOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-9(2)6-17-8-15-12-11(17)13(19)16(5)14(20)18(12)7-10(3)4/h8-10H,6-7H2,1-5H3.
What are the key properties of 1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione?
1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione has a molecular weight of 278.36 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 13277161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).