6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-4-methyl-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione

C19H14F2N4O2S — CID 133081921

IUPAC6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-4-methyl-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione
SMILESCN1C(=O)N(c2c(F)cc(C#Cc3ccccc3)cc2F)C(=O)C2NSNC21
InChIInChI=1S/C19H14F2N4O2S/c1-24-17-15(22-28-23-17)18(26)25(19(24)27)16-13(20)9-12(10-14(16)21)8-7-11-5-3-2-4-6-11/h2-6,9-10,15,17,22-23H,1H3
InChIKeyCKJIRGLNWFAPRJ-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.21
Rot. Bonds1

About 6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-4-methyl-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione

6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-4-methyl-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione (PubChem CID 133081921) has the molecular formula C19H14F2N4O2S and a molecular weight of 400.41 g/mol. Its IUPAC name is 6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-4-methyl-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-4-methyl-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione
PubChem CID133081921
Molecular FormulaC19H14F2N4O2S
Molecular Weight400.41 g/mol
Exact Mass400.08
IUPAC Name6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-4-methyl-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione
SMILESCN1C(=O)N(c2c(F)cc(C#Cc3ccccc3)cc2F)C(=O)C2NSNC21
InChIInChI=1S/C19H14F2N4O2S/c1-24-17-15(22-28-23-17)18(26)25(19(24)27)16-13(20)9-12(10-14(16)21)8-7-11-5-3-2-4-6-11/h2-6,9-10,15,17,22-23H,1H3
InChIKeyCKJIRGLNWFAPRJ-UHFFFAOYSA-N
XLogP2.21
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-4-methyl-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione?
The IUPAC name of 6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-4-methyl-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione (CID 133081921) is 6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-4-methyl-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione.
What is the SMILES notation for 6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-4-methyl-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione?
The canonical SMILES for 6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-4-methyl-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione is CN1C(=O)N(c2c(F)cc(C#Cc3ccccc3)cc2F)C(=O)C2NSNC21.
What is the InChIKey of 6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-4-methyl-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione?
The InChIKey is CKJIRGLNWFAPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O2S/c1-24-17-15(22-28-23-17)18(26)25(19(24)27)16-13(20)9-12(10-14(16)21)8-7-11-5-3-2-4-6-11/h2-6,9-10,15,17,22-23H,1H3.
What are the key properties of 6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-4-methyl-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione?
6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-4-methyl-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione has a molecular weight of 400.41 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-4-methyl-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione is sourced from PubChem (CID 133081921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).