1,3-dimethylpurin-2-one

C7H8N4O — CID 20781927

IUPAC1,3-dimethylpurin-2-one
SMILESCn1cc2ncnc-2n(C)c1=O
InChIInChI=1S/C7H8N4O/c1-10-3-5-6(9-4-8-5)11(2)7(10)12/h3-4H,1-2H3
InChIKeyYWKGLFFNAVUAEC-UHFFFAOYSA-N
MW164.17 g/mol
LogP-0.38
Rot. Bonds

About 1,3-dimethylpurin-2-one

1,3-dimethylpurin-2-one (PubChem CID 20781927) has the molecular formula C7H8N4O and a molecular weight of 164.17 g/mol. Its IUPAC name is 1,3-dimethylpurin-2-one.

Molecular Properties

Compound Name1,3-dimethylpurin-2-one
PubChem CID20781927
Molecular FormulaC7H8N4O
Molecular Weight164.17 g/mol
Exact Mass164.07
IUPAC Name1,3-dimethylpurin-2-one
SMILESCn1cc2ncnc-2n(C)c1=O
InChIInChI=1S/C7H8N4O/c1-10-3-5-6(9-4-8-5)11(2)7(10)12/h3-4H,1-2H3
InChIKeyYWKGLFFNAVUAEC-UHFFFAOYSA-N
XLogP-0.38
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.17
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

purine-2,8(1H,7H)-dione, 1-methyl-
CID 23422305
purin-8(3H)-one, 3-methyl-
CID 85804802
purin-8(1H)-one, 1-methyl-
CID 119097784
1,3-Dimethyl-2,8-dioxo purine
CID 129818009
1,3,7-Trimethylpurine-2,8-dione
CID 19864741
S-[(2-amino-3-methyl-2H-purin-1-yl)] carbamothioate
CID 57290949
3-Amino-1-methylpurin-2-one
CID 69254134
1,3-dimethyl-2H-purine
CID 71327610
1-Ethyl-3-hydroxypurin-2-one
CID 88514798
1,3-Dimethyl-7,8-dihydropurin-2-one
CID 91219653
1-propan-2-yl-7H-purin-2-one
CID 122543800
(6R)-8-amino-2,6-dimethyl-5,6-dihydroimidazo[1,5-a]pyrazin-3-one
CID 141430896

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylpurin-2-one?
The IUPAC name of 1,3-dimethylpurin-2-one (CID 20781927) is 1,3-dimethylpurin-2-one.
What is the SMILES notation for 1,3-dimethylpurin-2-one?
The canonical SMILES for 1,3-dimethylpurin-2-one is Cn1cc2ncnc-2n(C)c1=O.
What is the InChIKey of 1,3-dimethylpurin-2-one?
The InChIKey is YWKGLFFNAVUAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O/c1-10-3-5-6(9-4-8-5)11(2)7(10)12/h3-4H,1-2H3.
What are the key properties of 1,3-dimethylpurin-2-one?
1,3-dimethylpurin-2-one has a molecular weight of 164.17 g/mol, XLogP of -0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylpurin-2-one is sourced from PubChem (CID 20781927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).