1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione

C10H9N5O2 — CID 14380925

IUPAC1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3ncccn32)n(C)c1=O
InChIInChI=1S/C10H9N5O2/c1-13-7-6(8(16)14(2)10(13)17)15-5-3-4-11-9(15)12-7/h3-5H,1-2H3
InChIKeyMIUMSHWZJCTBPM-UHFFFAOYSA-N
MW231.22 g/mol
LogP-0.72
Rot. Bonds

About 1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione

1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione (PubChem CID 14380925) has the molecular formula C10H9N5O2 and a molecular weight of 231.22 g/mol. Its IUPAC name is 1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione
PubChem CID14380925
Molecular FormulaC10H9N5O2
Molecular Weight231.22 g/mol
Exact Mass231.08
IUPAC Name1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3ncccn32)n(C)c1=O
InChIInChI=1S/C10H9N5O2/c1-13-7-6(8(16)14(2)10(13)17)15-5-3-4-11-9(15)12-7/h3-5H,1-2H3
InChIKeyMIUMSHWZJCTBPM-UHFFFAOYSA-N
XLogP-0.72
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione (CID 14380925) is 1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione is Cn1c(=O)c2c(nc3ncccn32)n(C)c1=O.
What is the InChIKey of 1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is MIUMSHWZJCTBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O2/c1-13-7-6(8(16)14(2)10(13)17)15-5-3-4-11-9(15)12-7/h3-5H,1-2H3.
What are the key properties of 1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione?
1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 231.22 g/mol, XLogP of -0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 14380925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).