1-(4-chloro-6-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C9H6ClF3N6OS — CID 141243036

IUPAC1-(4-chloro-6-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCc1cc(Cl)nc(NC(=O)Nc2nnc(C(F)(F)F)s2)n1
InChIInChI=1S/C9H6ClF3N6OS/c1-3-2-4(10)15-6(14-3)16-7(20)17-8-19-18-5(21-8)9(11,12)13/h2H,1H3,(H2,14,15,16,17,19,20)
InChIKeyZPGRYYBFVZDQPB-UHFFFAOYSA-N
MW338.70 g/mol
LogP2.95
Rot. Bonds2

About 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-(4-chloro-6-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 141243036) has the molecular formula C9H6ClF3N6OS and a molecular weight of 338.70 g/mol. Its IUPAC name is 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-6-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID141243036
Molecular FormulaC9H6ClF3N6OS
Molecular Weight338.70 g/mol
Exact Mass338.00
IUPAC Name1-(4-chloro-6-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCc1cc(Cl)nc(NC(=O)Nc2nnc(C(F)(F)F)s2)n1
InChIInChI=1S/C9H6ClF3N6OS/c1-3-2-4(10)15-6(14-3)16-7(20)17-8-19-18-5(21-8)9(11,12)13/h2H,1H3,(H2,14,15,16,17,19,20)
InChIKeyZPGRYYBFVZDQPB-UHFFFAOYSA-N
XLogP2.95
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.70
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 141243036) is 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is Cc1cc(Cl)nc(NC(=O)Nc2nnc(C(F)(F)F)s2)n1.
What is the InChIKey of 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is ZPGRYYBFVZDQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N6OS/c1-3-2-4(10)15-6(14-3)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-(4-chloro-6-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(4-chloro-6-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 338.70 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 141243036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).