6-imino-1,3-dimethyl-7H-purin-2-one

C7H9N5O — CID 135460090

IUPAC6-imino-1,3-dimethyl-7H-purin-2-one
SMILES[H]/N=c1/c2[nH]cnc2n(C)c(=O)n1C
InChIInChI=1S/C7H9N5O/c1-11-5(8)4-6(10-3-9-4)12(2)7(11)13/h3,8H,1-2H3,(H,9,10)/b8-5-
InChIKeySZMYTAKQGWDBJI-YVMONPNESA-N
MW179.18 g/mol
LogP-0.92
Rot. Bonds

About 6-imino-1,3-dimethyl-7H-purin-2-one

6-imino-1,3-dimethyl-7H-purin-2-one (PubChem CID 135460090) has the molecular formula C7H9N5O and a molecular weight of 179.18 g/mol. Its IUPAC name is 6-imino-1,3-dimethyl-7H-purin-2-one.

Molecular Properties

Compound Name6-imino-1,3-dimethyl-7H-purin-2-one
PubChem CID135460090
Molecular FormulaC7H9N5O
Molecular Weight179.18 g/mol
Exact Mass179.08
IUPAC Name6-imino-1,3-dimethyl-7H-purin-2-one
SMILES[H]/N=c1/c2[nH]cnc2n(C)c(=O)n1C
InChIInChI=1S/C7H9N5O/c1-11-5(8)4-6(10-3-9-4)12(2)7(11)13/h3,8H,1-2H3,(H,9,10)/b8-5-
InChIKeySZMYTAKQGWDBJI-YVMONPNESA-N
XLogP-0.92
TPSA79.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Theophylline
CID 2153
1-Methylxanthine
CID 80220
3-Methylxanthine
CID 70639
3-Methyladenine
CID 135398661
6-Thioxanthine
CID 1268107
1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1)
CID 91268
1-Methyladenine
CID 135398646
alpha-Sarcin (Aspergillus giganteus)
CID 165365722
3,4-Dipropyl-7,8-dihydroimidazo[2,1-f]purin-5-one
CID 9881656
3,7-Dimethylisoguanine
CID 12205232
1,3-Bis((~2~H_3_)methyl)-3,7-dihydro-1H-purine-2,6-dione
CID 16120411
1-methyl-3-(2-methylpropyl)-6-sulfanylidene-7H-purin-2-one
CID 21715755

Frequently Asked Questions

What is the IUPAC name of 6-imino-1,3-dimethyl-7H-purin-2-one?
The IUPAC name of 6-imino-1,3-dimethyl-7H-purin-2-one (CID 135460090) is 6-imino-1,3-dimethyl-7H-purin-2-one.
What is the SMILES notation for 6-imino-1,3-dimethyl-7H-purin-2-one?
The canonical SMILES for 6-imino-1,3-dimethyl-7H-purin-2-one is [H]/N=c1/c2[nH]cnc2n(C)c(=O)n1C.
What is the InChIKey of 6-imino-1,3-dimethyl-7H-purin-2-one?
The InChIKey is SZMYTAKQGWDBJI-YVMONPNESA-N. The full InChI is InChI=1S/C7H9N5O/c1-11-5(8)4-6(10-3-9-4)12(2)7(11)13/h3,8H,1-2H3,(H,9,10)/b8-5-.
What are the key properties of 6-imino-1,3-dimethyl-7H-purin-2-one?
6-imino-1,3-dimethyl-7H-purin-2-one has a molecular weight of 179.18 g/mol, XLogP of -0.92, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-1,3-dimethyl-7H-purin-2-one is sourced from PubChem (CID 135460090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).