1,3,6-trimethyl-4,7-dihydropurin-2-one

C8H12N4O — CID 123182720

IUPAC1,3,6-trimethyl-4,7-dihydropurin-2-one
SMILESCC1=C2NC=NC2N(C)C(=O)N1C
InChIInChI=1S/C8H12N4O/c1-5-6-7(10-4-9-6)12(3)8(13)11(5)2/h4,7H,1-3H3,(H,9,10)
InChIKeyCXVGEIFSAWOYMR-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.17
Rot. Bonds

About 1,3,6-trimethyl-4,7-dihydropurin-2-one

1,3,6-trimethyl-4,7-dihydropurin-2-one (PubChem CID 123182720) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is 1,3,6-trimethyl-4,7-dihydropurin-2-one.

Molecular Properties

Compound Name1,3,6-trimethyl-4,7-dihydropurin-2-one
PubChem CID123182720
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name1,3,6-trimethyl-4,7-dihydropurin-2-one
SMILESCC1=C2NC=NC2N(C)C(=O)N1C
InChIInChI=1S/C8H12N4O/c1-5-6-7(10-4-9-6)12(3)8(13)11(5)2/h4,7H,1-3H3,(H,9,10)
InChIKeyCXVGEIFSAWOYMR-UHFFFAOYSA-N
XLogP0.17
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,6-trimethyl-4,7-dihydropurin-2-one?
The IUPAC name of 1,3,6-trimethyl-4,7-dihydropurin-2-one (CID 123182720) is 1,3,6-trimethyl-4,7-dihydropurin-2-one.
What is the SMILES notation for 1,3,6-trimethyl-4,7-dihydropurin-2-one?
The canonical SMILES for 1,3,6-trimethyl-4,7-dihydropurin-2-one is CC1=C2NC=NC2N(C)C(=O)N1C.
What is the InChIKey of 1,3,6-trimethyl-4,7-dihydropurin-2-one?
The InChIKey is CXVGEIFSAWOYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c1-5-6-7(10-4-9-6)12(3)8(13)11(5)2/h4,7H,1-3H3,(H,9,10).
What are the key properties of 1,3,6-trimethyl-4,7-dihydropurin-2-one?
1,3,6-trimethyl-4,7-dihydropurin-2-one has a molecular weight of 180.21 g/mol, XLogP of 0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trimethyl-4,7-dihydropurin-2-one is sourced from PubChem (CID 123182720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).