1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea

C10H9F3N6OS — CID 31258949

IUPAC1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESCc1cc(C(F)(F)F)nc(CNC(=O)Nc2nncs2)n1
InChIInChI=1S/C10H9F3N6OS/c1-5-2-6(10(11,12)13)17-7(16-5)3-14-8(20)18-9-19-15-4-21-9/h2,4H,3H2,1H3,(H2,14,18,19,20)
InChIKeyVNGZNOKSBNGVOW-UHFFFAOYSA-N
MW318.28 g/mol
LogP1.98
Rot. Bonds3

About 1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea

1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea (PubChem CID 31258949) has the molecular formula C10H9F3N6OS and a molecular weight of 318.28 g/mol. Its IUPAC name is 1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
PubChem CID31258949
Molecular FormulaC10H9F3N6OS
Molecular Weight318.28 g/mol
Exact Mass318.05
IUPAC Name1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESCc1cc(C(F)(F)F)nc(CNC(=O)Nc2nncs2)n1
InChIInChI=1S/C10H9F3N6OS/c1-5-2-6(10(11,12)13)17-7(16-5)3-14-8(20)18-9-19-15-4-21-9/h2,4H,3H2,1H3,(H2,14,18,19,20)
InChIKeyVNGZNOKSBNGVOW-UHFFFAOYSA-N
XLogP1.98
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-(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-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea (CID 31258949) is 1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea is Cc1cc(C(F)(F)F)nc(CNC(=O)Nc2nncs2)n1.
What is the InChIKey of 1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The InChIKey is VNGZNOKSBNGVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N6OS/c1-5-2-6(10(11,12)13)17-7(16-5)3-14-8(20)18-9-19-15-4-21-9/h2,4H,3H2,1H3,(H2,14,18,19,20).
What are the key properties of 1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea has a molecular weight of 318.28 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 31258949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).