4-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,5-thiadiazole-3-carboxamide

C12H12F3N5OS — CID 138809589

IUPAC4-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,5-thiadiazole-3-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)c2nsnc2C)n1
InChIInChI=1S/C12H12F3N5OS/c1-6-5-8(12(13,14)15)18-9(17-6)3-4-16-11(21)10-7(2)19-22-20-10/h5H,3-4H2,1-2H3,(H,16,21)
InChIKeyQEGRRNVFAYWUDC-UHFFFAOYSA-N
MW331.32 g/mol
LogP1.94
Rot. Bonds4

About 4-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,5-thiadiazole-3-carboxamide

4-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,5-thiadiazole-3-carboxamide (PubChem CID 138809589) has the molecular formula C12H12F3N5OS and a molecular weight of 331.32 g/mol. Its IUPAC name is 4-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,5-thiadiazole-3-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,5-thiadiazole-3-carboxamide
PubChem CID138809589
Molecular FormulaC12H12F3N5OS
Molecular Weight331.32 g/mol
Exact Mass331.07
IUPAC Name4-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,5-thiadiazole-3-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)c2nsnc2C)n1
InChIInChI=1S/C12H12F3N5OS/c1-6-5-8(12(13,14)15)18-9(17-6)3-4-16-11(21)10-7(2)19-22-20-10/h5H,3-4H2,1-2H3,(H,16,21)
InChIKeyQEGRRNVFAYWUDC-UHFFFAOYSA-N
XLogP1.94
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,5-thiadiazole-3-carboxamide?
The IUPAC name of 4-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,5-thiadiazole-3-carboxamide (CID 138809589) is 4-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,5-thiadiazole-3-carboxamide.
What is the SMILES notation for 4-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,5-thiadiazole-3-carboxamide?
The canonical SMILES for 4-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,5-thiadiazole-3-carboxamide is Cc1cc(C(F)(F)F)nc(CCNC(=O)c2nsnc2C)n1.
What is the InChIKey of 4-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,5-thiadiazole-3-carboxamide?
The InChIKey is QEGRRNVFAYWUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5OS/c1-6-5-8(12(13,14)15)18-9(17-6)3-4-16-11(21)10-7(2)19-22-20-10/h5H,3-4H2,1-2H3,(H,16,21).
What are the key properties of 4-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,5-thiadiazole-3-carboxamide?
4-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,5-thiadiazole-3-carboxamide has a molecular weight of 331.32 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,2,5-thiadiazole-3-carboxamide is sourced from PubChem (CID 138809589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).