1-[(2-amino-6-methylsulfanylpyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one

C15H15F3N4OS — CID 58119197

IUPAC1-[(2-amino-6-methylsulfanylpyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESCSc1cc(NCC(=O)Cc2cccc(C(F)(F)F)c2)nc(N)n1
InChIInChI=1S/C15H15F3N4OS/c1-24-13-7-12(21-14(19)22-13)20-8-11(23)6-9-3-2-4-10(5-9)15(16,17)18/h2-5,7H,6,8H2,1H3,(H3,19,20,21,22)
InChIKeyQULHPNAUXWOVCN-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.02
Rot. Bonds6

About 1-[(2-amino-6-methylsulfanylpyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one

1-[(2-amino-6-methylsulfanylpyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 58119197) has the molecular formula C15H15F3N4OS and a molecular weight of 356.37 g/mol. Its IUPAC name is 1-[(2-amino-6-methylsulfanylpyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[(2-amino-6-methylsulfanylpyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one
PubChem CID58119197
Molecular FormulaC15H15F3N4OS
Molecular Weight356.37 g/mol
Exact Mass356.09
IUPAC Name1-[(2-amino-6-methylsulfanylpyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESCSc1cc(NCC(=O)Cc2cccc(C(F)(F)F)c2)nc(N)n1
InChIInChI=1S/C15H15F3N4OS/c1-24-13-7-12(21-14(19)22-13)20-8-11(23)6-9-3-2-4-10(5-9)15(16,17)18/h2-5,7H,6,8H2,1H3,(H3,19,20,21,22)
InChIKeyQULHPNAUXWOVCN-UHFFFAOYSA-N
XLogP3.02
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(2-amino-6-methylsulfanylpyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-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 1-[(2-amino-6-methylsulfanylpyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[(2-amino-6-methylsulfanylpyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one (CID 58119197) is 1-[(2-amino-6-methylsulfanylpyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[(2-amino-6-methylsulfanylpyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[(2-amino-6-methylsulfanylpyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one is CSc1cc(NCC(=O)Cc2cccc(C(F)(F)F)c2)nc(N)n1.
What is the InChIKey of 1-[(2-amino-6-methylsulfanylpyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is QULHPNAUXWOVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4OS/c1-24-13-7-12(21-14(19)22-13)20-8-11(23)6-9-3-2-4-10(5-9)15(16,17)18/h2-5,7H,6,8H2,1H3,(H3,19,20,21,22).
What are the key properties of 1-[(2-amino-6-methylsulfanylpyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
1-[(2-amino-6-methylsulfanylpyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 356.37 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-6-methylsulfanylpyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 58119197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).