1-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione

C10H14N4O2 — CID 18926213

IUPAC1-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione
SMILESCC(C)CC12N=CN=C1C(=O)N(C)C(=O)N2
InChIInChI=1S/C10H14N4O2/c1-6(2)4-10-7(11-5-12-10)8(15)14(3)9(16)13-10/h5-6H,4H2,1-3H3,(H,13,16)
InChIKeyJZKXEWQYJWBIQY-UHFFFAOYSA-N
MW222.25 g/mol
LogP0.39
Rot. Bonds2

About 1-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione

1-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione (PubChem CID 18926213) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 1-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione.

Molecular Properties

Compound Name1-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione
PubChem CID18926213
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name1-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione
SMILESCC(C)CC12N=CN=C1C(=O)N(C)C(=O)N2
InChIInChI=1S/C10H14N4O2/c1-6(2)4-10-7(11-5-12-10)8(15)14(3)9(16)13-10/h5-6H,4H2,1-3H3,(H,13,16)
InChIKeyJZKXEWQYJWBIQY-UHFFFAOYSA-N
XLogP0.39
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione?
The IUPAC name of 1-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione (CID 18926213) is 1-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione.
What is the SMILES notation for 1-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione?
The canonical SMILES for 1-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione is CC(C)CC12N=CN=C1C(=O)N(C)C(=O)N2.
What is the InChIKey of 1-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione?
The InChIKey is JZKXEWQYJWBIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-6(2)4-10-7(11-5-12-10)8(15)14(3)9(16)13-10/h5-6H,4H2,1-3H3,(H,13,16).
What are the key properties of 1-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione?
1-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione has a molecular weight of 222.25 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione is sourced from PubChem (CID 18926213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).