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

C18H15F3N4OS — CID 147410135

IUPAC3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
SMILESCc1cc(-c2ccnc(N)n2)ccc1CCC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C18H15F3N4OS/c1-10-8-12(13-6-7-23-17(22)25-13)3-2-11(10)4-5-14(26)15-9-24-16(27-15)18(19,20)21/h2-3,6-9H,4-5H2,1H3,(H2,22,23,25)
InChIKeyDQLGQQZQYAHADA-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.33
Rot. Bonds5

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

3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one (PubChem CID 147410135) has the molecular formula C18H15F3N4OS and a molecular weight of 392.41 g/mol. Its IUPAC name is 3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
PubChem CID147410135
Molecular FormulaC18H15F3N4OS
Molecular Weight392.41 g/mol
Exact Mass392.09
IUPAC Name3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
SMILESCc1cc(-c2ccnc(N)n2)ccc1CCC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C18H15F3N4OS/c1-10-8-12(13-6-7-23-17(22)25-13)3-2-11(10)4-5-14(26)15-9-24-16(27-15)18(19,20)21/h2-3,6-9H,4-5H2,1H3,(H2,22,23,25)
InChIKeyDQLGQQZQYAHADA-UHFFFAOYSA-N
XLogP4.33
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]propan-1-one?
The IUPAC name of 3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one (CID 147410135) is 3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one.
What is the SMILES notation for 3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one?
The canonical SMILES for 3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one is Cc1cc(-c2ccnc(N)n2)ccc1CCC(=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]propan-1-one?
The InChIKey is DQLGQQZQYAHADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4OS/c1-10-8-12(13-6-7-23-17(22)25-13)3-2-11(10)4-5-14(26)15-9-24-16(27-15)18(19,20)21/h2-3,6-9H,4-5H2,1H3,(H2,22,23,25).
What are the key properties of 3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one?
3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one has a molecular weight of 392.41 g/mol, XLogP of 4.33, 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]propan-1-one is sourced from PubChem (CID 147410135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).