1-(5-bromo-4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C9H6BrF3N6OS — CID 141243041

IUPAC1-(5-bromo-4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCc1nc(NC(=O)Nc2nnc(C(F)(F)F)s2)ncc1Br
InChIInChI=1S/C9H6BrF3N6OS/c1-3-4(10)2-14-6(15-3)16-7(20)17-8-19-18-5(21-8)9(11,12)13/h2H,1H3,(H2,14,15,16,17,19,20)
InChIKeyVPLKZLPJAGPKGZ-UHFFFAOYSA-N
MW383.15 g/mol
LogP3.06
Rot. Bonds2

About 1-(5-bromo-4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-(5-bromo-4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 141243041) has the molecular formula C9H6BrF3N6OS and a molecular weight of 383.15 g/mol. Its IUPAC name is 1-(5-bromo-4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(5-bromo-4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID141243041
Molecular FormulaC9H6BrF3N6OS
Molecular Weight383.15 g/mol
Exact Mass381.95
IUPAC Name1-(5-bromo-4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCc1nc(NC(=O)Nc2nnc(C(F)(F)F)s2)ncc1Br
InChIInChI=1S/C9H6BrF3N6OS/c1-3-4(10)2-14-6(15-3)16-7(20)17-8-19-18-5(21-8)9(11,12)13/h2H,1H3,(H2,14,15,16,17,19,20)
InChIKeyVPLKZLPJAGPKGZ-UHFFFAOYSA-N
XLogP3.06
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.15
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(5-bromo-4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 141243041) is 1-(5-bromo-4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(5-bromo-4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(5-bromo-4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is Cc1nc(NC(=O)Nc2nnc(C(F)(F)F)s2)ncc1Br.
What is the InChIKey of 1-(5-bromo-4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is VPLKZLPJAGPKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N6OS/c1-3-4(10)2-14-6(15-3)16-7(20)17-8-19-18-5(21-8)9(11,12)13/h2H,1H3,(H2,14,15,16,17,19,20).
What are the key properties of 1-(5-bromo-4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(5-bromo-4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 383.15 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 141243041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).