3-heptyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione

C13H19N3O2S — CID 154312109

IUPAC3-heptyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione
SMILESCCCCCCCc1nsc2[nH]c(=O)n(C)c(=O)c12
InChIInChI=1S/C13H19N3O2S/c1-3-4-5-6-7-8-9-10-11(19-15-9)14-13(18)16(2)12(10)17/h3-8H2,1-2H3,(H,14,18)
InChIKeyWPIJFNSPXCJVNH-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.20
Rot. Bonds6

About 3-heptyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione

3-heptyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 154312109) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-heptyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name3-heptyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione
PubChem CID154312109
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name3-heptyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione
SMILESCCCCCCCc1nsc2[nH]c(=O)n(C)c(=O)c12
InChIInChI=1S/C13H19N3O2S/c1-3-4-5-6-7-8-9-10-11(19-15-9)14-13(18)16(2)12(10)17/h3-8H2,1-2H3,(H,14,18)
InChIKeyWPIJFNSPXCJVNH-UHFFFAOYSA-N
XLogP2.20
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-heptyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione?
The IUPAC name of 3-heptyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione (CID 154312109) is 3-heptyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 3-heptyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 3-heptyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione is CCCCCCCc1nsc2[nH]c(=O)n(C)c(=O)c12.
What is the InChIKey of 3-heptyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione?
The InChIKey is WPIJFNSPXCJVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-3-4-5-6-7-8-9-10-11(19-15-9)14-13(18)16(2)12(10)17/h3-8H2,1-2H3,(H,14,18).
What are the key properties of 3-heptyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione?
3-heptyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 281.38 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 154312109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).