5-cyclopentylsulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione

C16H22N4O2S — CID 5310284

IUPAC5-cyclopentylsulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCc1nc(SC2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C16H22N4O2S/c1-4-7-11-17-13-12(15(21)20(3)16(22)19(13)2)14(18-11)23-10-8-5-6-9-10/h10H,4-9H2,1-3H3
InChIKeyXILXEHSPXGCETJ-UHFFFAOYSA-N
MW334.45 g/mol
LogP2.01
Rot. Bonds4

About 5-cyclopentylsulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione

5-cyclopentylsulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 5310284) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 5-cyclopentylsulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-cyclopentylsulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID5310284
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name5-cyclopentylsulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCc1nc(SC2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C16H22N4O2S/c1-4-7-11-17-13-12(15(21)20(3)16(22)19(13)2)14(18-11)23-10-8-5-6-9-10/h10H,4-9H2,1-3H3
InChIKeyXILXEHSPXGCETJ-UHFFFAOYSA-N
XLogP2.01
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-cyclopentylsulfanyl-1,3-dimethyl-7-propylpyrimido[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-cyclopentylsulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-cyclopentylsulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 5310284) is 5-cyclopentylsulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-cyclopentylsulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-cyclopentylsulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione is CCCc1nc(SC2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of 5-cyclopentylsulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is XILXEHSPXGCETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-4-7-11-17-13-12(15(21)20(3)16(22)19(13)2)14(18-11)23-10-8-5-6-9-10/h10H,4-9H2,1-3H3.
What are the key properties of 5-cyclopentylsulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
5-cyclopentylsulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 334.45 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentylsulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 5310284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).