5-butylsulfanyl-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C13H18N4O2S — CID 4120710

IUPAC5-butylsulfanyl-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCCSc1nc(C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H18N4O2S/c1-5-6-7-20-11-9-10(14-8(2)15-11)16(3)13(19)17(4)12(9)18/h5-7H2,1-4H3
InChIKeyVPDUZOZFKJUGFG-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.23
Rot. Bonds4

About 5-butylsulfanyl-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione

5-butylsulfanyl-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 4120710) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 5-butylsulfanyl-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-butylsulfanyl-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID4120710
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name5-butylsulfanyl-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCCSc1nc(C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H18N4O2S/c1-5-6-7-20-11-9-10(14-8(2)15-11)16(3)13(19)17(4)12(9)18/h5-7H2,1-4H3
InChIKeyVPDUZOZFKJUGFG-UHFFFAOYSA-N
XLogP1.23
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-butylsulfanyl-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-butylsulfanyl-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-butylsulfanyl-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 4120710) is 5-butylsulfanyl-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-butylsulfanyl-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-butylsulfanyl-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione is CCCCSc1nc(C)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 5-butylsulfanyl-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is VPDUZOZFKJUGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-5-6-7-20-11-9-10(14-8(2)15-11)16(3)13(19)17(4)12(9)18/h5-7H2,1-4H3.
What are the key properties of 5-butylsulfanyl-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
5-butylsulfanyl-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 294.38 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfanyl-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 4120710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).