5-benzylsulfanyl-7-cyclopropyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C18H18N4O2S — CID 7110391

IUPAC5-benzylsulfanyl-7-cyclopropyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCc3ccccc3)nc(C3CC3)nc2n(C)c1=O
InChIInChI=1S/C18H18N4O2S/c1-21-15-13(17(23)22(2)18(21)24)16(20-14(19-15)12-8-9-12)25-10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3
InChIKeyWSTBAMCEFXLMEJ-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.20
Rot. Bonds4

About 5-benzylsulfanyl-7-cyclopropyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

5-benzylsulfanyl-7-cyclopropyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7110391) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 5-benzylsulfanyl-7-cyclopropyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-benzylsulfanyl-7-cyclopropyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7110391
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name5-benzylsulfanyl-7-cyclopropyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCc3ccccc3)nc(C3CC3)nc2n(C)c1=O
InChIInChI=1S/C18H18N4O2S/c1-21-15-13(17(23)22(2)18(21)24)16(20-14(19-15)12-8-9-12)25-10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3
InChIKeyWSTBAMCEFXLMEJ-UHFFFAOYSA-N
XLogP2.20
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-benzylsulfanyl-7-cyclopropyl-1,3-dimethylpyrimido[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-benzylsulfanyl-7-cyclopropyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-benzylsulfanyl-7-cyclopropyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 7110391) is 5-benzylsulfanyl-7-cyclopropyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-benzylsulfanyl-7-cyclopropyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-benzylsulfanyl-7-cyclopropyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(SCc3ccccc3)nc(C3CC3)nc2n(C)c1=O.
What is the InChIKey of 5-benzylsulfanyl-7-cyclopropyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is WSTBAMCEFXLMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-21-15-13(17(23)22(2)18(21)24)16(20-14(19-15)12-8-9-12)25-10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3.
What are the key properties of 5-benzylsulfanyl-7-cyclopropyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
5-benzylsulfanyl-7-cyclopropyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 354.44 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-7-cyclopropyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7110391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).