1,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione

C7H10N4O2 — CID 45051985

IUPAC1,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione
SMILESCN1C(=O)NC2C(N=CN2C)C1=O
InChIInChI=1S/C7H10N4O2/c1-10-3-8-4-5(10)9-7(13)11(2)6(4)12/h3-5H,1-2H3,(H,9,13)
InChIKeyVDAPVEGDEIHJFW-UHFFFAOYSA-N
MW182.18 g/mol
LogP-1.16
Rot. Bonds

About 1,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione

1,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione (PubChem CID 45051985) has the molecular formula C7H10N4O2 and a molecular weight of 182.18 g/mol. Its IUPAC name is 1,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione.

Molecular Properties

Compound Name1,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione
PubChem CID45051985
Molecular FormulaC7H10N4O2
Molecular Weight182.18 g/mol
Exact Mass182.08
IUPAC Name1,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione
SMILESCN1C(=O)NC2C(N=CN2C)C1=O
InChIInChI=1S/C7H10N4O2/c1-10-3-8-4-5(10)9-7(13)11(2)6(4)12/h3-5H,1-2H3,(H,9,13)
InChIKeyVDAPVEGDEIHJFW-UHFFFAOYSA-N
XLogP-1.16
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione?
The IUPAC name of 1,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione (CID 45051985) is 1,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione.
What is the SMILES notation for 1,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione?
The canonical SMILES for 1,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione is CN1C(=O)NC2C(N=CN2C)C1=O.
What is the InChIKey of 1,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione?
The InChIKey is VDAPVEGDEIHJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2/c1-10-3-8-4-5(10)9-7(13)11(2)6(4)12/h3-5H,1-2H3,(H,9,13).
What are the key properties of 1,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione?
1,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione has a molecular weight of 182.18 g/mol, XLogP of -1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione is sourced from PubChem (CID 45051985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).