N-methyl-5-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide

C12H13F3N6O2 — CID 56875969

IUPACN-methyl-5-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCNC(=O)c1noc(CNc2nccc(CCC(F)(F)F)n2)n1
InChIInChI=1S/C12H13F3N6O2/c1-16-10(22)9-20-8(23-21-9)6-18-11-17-5-3-7(19-11)2-4-12(13,14)15/h3,5H,2,4,6H2,1H3,(H,16,22)(H,17,18,19)
InChIKeyPNYKTQJBXRODQL-UHFFFAOYSA-N
MW330.27 g/mol
LogP1.33
Rot. Bonds6

About N-methyl-5-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide

N-methyl-5-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 56875969) has the molecular formula C12H13F3N6O2 and a molecular weight of 330.27 g/mol. Its IUPAC name is N-methyl-5-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-5-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID56875969
Molecular FormulaC12H13F3N6O2
Molecular Weight330.27 g/mol
Exact Mass330.11
IUPAC NameN-methyl-5-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCNC(=O)c1noc(CNc2nccc(CCC(F)(F)F)n2)n1
InChIInChI=1S/C12H13F3N6O2/c1-16-10(22)9-20-8(23-21-9)6-18-11-17-5-3-7(19-11)2-4-12(13,14)15/h3,5H,2,4,6H2,1H3,(H,16,22)(H,17,18,19)
InChIKeyPNYKTQJBXRODQL-UHFFFAOYSA-N
XLogP1.33
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-methyl-5-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide 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 N-methyl-5-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of N-methyl-5-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 56875969) is N-methyl-5-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for N-methyl-5-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for N-methyl-5-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide is CNC(=O)c1noc(CNc2nccc(CCC(F)(F)F)n2)n1.
What is the InChIKey of N-methyl-5-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is PNYKTQJBXRODQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N6O2/c1-16-10(22)9-20-8(23-21-9)6-18-11-17-5-3-7(19-11)2-4-12(13,14)15/h3,5H,2,4,6H2,1H3,(H,16,22)(H,17,18,19).
What are the key properties of N-methyl-5-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide?
N-methyl-5-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 330.27 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 56875969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).