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

C12H17N3O2S — CID 154302493

IUPAC3-hexyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione
SMILESCCCCCCc1nsc2[nH]c(=O)n(C)c(=O)c12
InChIInChI=1S/C12H17N3O2S/c1-3-4-5-6-7-8-9-10(18-14-8)13-12(17)15(2)11(9)16/h3-7H2,1-2H3,(H,13,17)
InChIKeyCMDQODQADGJULY-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.81
Rot. Bonds5

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

3-hexyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 154302493) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-hexyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name3-hexyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione
PubChem CID154302493
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name3-hexyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione
SMILESCCCCCCc1nsc2[nH]c(=O)n(C)c(=O)c12
InChIInChI=1S/C12H17N3O2S/c1-3-4-5-6-7-8-9-10(18-14-8)13-12(17)15(2)11(9)16/h3-7H2,1-2H3,(H,13,17)
InChIKeyCMDQODQADGJULY-UHFFFAOYSA-N
XLogP1.81
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.81
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-hexyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione?
The IUPAC name of 3-hexyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione (CID 154302493) is 3-hexyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 3-hexyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 3-hexyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione is CCCCCCc1nsc2[nH]c(=O)n(C)c(=O)c12.
What is the InChIKey of 3-hexyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione?
The InChIKey is CMDQODQADGJULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-3-4-5-6-7-8-9-10(18-14-8)13-12(17)15(2)11(9)16/h3-7H2,1-2H3,(H,13,17).
What are the key properties of 3-hexyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione?
3-hexyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 267.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5-methyl-7H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 154302493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).