1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea

C12H13F3N6O2 — CID 167935372

IUPAC1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESCn1nc(C(F)(F)F)cc1CNC(=O)Nc1cc(=O)n(C)cn1
InChIInChI=1S/C12H13F3N6O2/c1-20-6-17-9(4-10(20)22)18-11(23)16-5-7-3-8(12(13,14)15)19-21(7)2/h3-4,6H,5H2,1-2H3,(H2,16,18,23)
InChIKeyYGLJFJVGOIRMIO-UHFFFAOYSA-N
MW330.27 g/mol
LogP0.85
Rot. Bonds3

About 1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea

1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (PubChem CID 167935372) has the molecular formula C12H13F3N6O2 and a molecular weight of 330.27 g/mol. Its IUPAC name is 1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
PubChem CID167935372
Molecular FormulaC12H13F3N6O2
Molecular Weight330.27 g/mol
Exact Mass330.11
IUPAC Name1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESCn1nc(C(F)(F)F)cc1CNC(=O)Nc1cc(=O)n(C)cn1
InChIInChI=1S/C12H13F3N6O2/c1-20-6-17-9(4-10(20)22)18-11(23)16-5-7-3-8(12(13,14)15)19-21(7)2/h3-4,6H,5H2,1-2H3,(H2,16,18,23)
InChIKeyYGLJFJVGOIRMIO-UHFFFAOYSA-N
XLogP0.85
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]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-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The IUPAC name of 1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (CID 167935372) is 1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The canonical SMILES for 1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is Cn1nc(C(F)(F)F)cc1CNC(=O)Nc1cc(=O)n(C)cn1.
What is the InChIKey of 1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The InChIKey is YGLJFJVGOIRMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N6O2/c1-20-6-17-9(4-10(20)22)18-11(23)16-5-7-3-8(12(13,14)15)19-21(7)2/h3-4,6H,5H2,1-2H3,(H2,16,18,23).
What are the key properties of 1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea has a molecular weight of 330.27 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is sourced from PubChem (CID 167935372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).