3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one

C19H17F3N4OS — CID 159273444

IUPAC3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCc1cc(-c2ccnc(N)n2)ccc1C(C)CC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C19H17F3N4OS/c1-10-7-12(14-5-6-24-18(23)26-14)3-4-13(10)11(2)8-15(27)16-9-25-17(28-16)19(20,21)22/h3-7,9,11H,8H2,1-2H3,(H2,23,24,26)
InChIKeyGGNXPVJOZRSNNE-UHFFFAOYSA-N
MW406.43 g/mol
LogP4.89
Rot. Bonds5

About 3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one

3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (PubChem CID 159273444) has the molecular formula C19H17F3N4OS and a molecular weight of 406.43 g/mol. Its IUPAC name is 3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
PubChem CID159273444
Molecular FormulaC19H17F3N4OS
Molecular Weight406.43 g/mol
Exact Mass406.11
IUPAC Name3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCc1cc(-c2ccnc(N)n2)ccc1C(C)CC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C19H17F3N4OS/c1-10-7-12(14-5-6-24-18(23)26-14)3-4-13(10)11(2)8-15(27)16-9-25-17(28-16)19(20,21)22/h3-7,9,11H,8H2,1-2H3,(H2,23,24,26)
InChIKeyGGNXPVJOZRSNNE-UHFFFAOYSA-N
XLogP4.89
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one 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 3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The IUPAC name of 3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (CID 159273444) is 3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.
What is the SMILES notation for 3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The canonical SMILES for 3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is Cc1cc(-c2ccnc(N)n2)ccc1C(C)CC(=O)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The InChIKey is GGNXPVJOZRSNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4OS/c1-10-7-12(14-5-6-24-18(23)26-14)3-4-13(10)11(2)8-15(27)16-9-25-17(28-16)19(20,21)22/h3-7,9,11H,8H2,1-2H3,(H2,23,24,26).
What are the key properties of 3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one has a molecular weight of 406.43 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is sourced from PubChem (CID 159273444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).