3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)pyrimidin-2-amine;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C38H36F6N8O3S2 — CID 162248723

IUPAC3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)pyrimidin-2-amine;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(-c2ccnc(N)n2)ccc1C(C)C.Cc1cc(-c2ccnc(N)n2)ccc1C(C)CC(=O)c1cnc(C(F)(F)F)s1.O=C(O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C19H17F3N4OS.C14H17N3.C5H2F3NO2S/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;1-9(2)12-5-4-11(8-10(12)3)13-6-7-16-14(15)17-13;6-5(7,8)4-9-1-2(12-4)3(10)11/h3-7,9,11H,8H2,1-2H3,(H2,23,24,26);4-9H,1-3H3,(H2,15,16,17);1H,(H,10,11)
InChIKeyZXRRTMBSGJKJEP-UHFFFAOYSA-N
MW830.88 g/mol
LogP9.90
Rot. Bonds8

About 3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)pyrimidin-2-amine;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)pyrimidin-2-amine;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 162248723) has the molecular formula C38H36F6N8O3S2 and a molecular weight of 830.88 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;4-(3-methyl-4-propan-2-ylphenyl)pyrimidin-2-amine;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)pyrimidin-2-amine;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID162248723
Molecular FormulaC38H36F6N8O3S2
Molecular Weight830.88 g/mol
Exact Mass830.23
IUPAC Name3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)pyrimidin-2-amine;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(-c2ccnc(N)n2)ccc1C(C)C.Cc1cc(-c2ccnc(N)n2)ccc1C(C)CC(=O)c1cnc(C(F)(F)F)s1.O=C(O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C19H17F3N4OS.C14H17N3.C5H2F3NO2S/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;1-9(2)12-5-4-11(8-10(12)3)13-6-7-16-14(15)17-13;6-5(7,8)4-9-1-2(12-4)3(10)11/h3-7,9,11H,8H2,1-2H3,(H2,23,24,26);4-9H,1-3H3,(H2,15,16,17);1H,(H,10,11)
InChIKeyZXRRTMBSGJKJEP-UHFFFAOYSA-N
XLogP9.90
TPSA183.75 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.88
LogP ≤ 59.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)pyrimidin-2-amine;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid with MolForge

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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]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)pyrimidin-2-amine;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)pyrimidin-2-amine;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 162248723) is 3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)pyrimidin-2-amine;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
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;4-(3-methyl-4-propan-2-ylphenyl)pyrimidin-2-amine;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)pyrimidin-2-amine;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is Cc1cc(-c2ccnc(N)n2)ccc1C(C)C.Cc1cc(-c2ccnc(N)n2)ccc1C(C)CC(=O)c1cnc(C(F)(F)F)s1.O=C(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;4-(3-methyl-4-propan-2-ylphenyl)pyrimidin-2-amine;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZXRRTMBSGJKJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4OS.C14H17N3.C5H2F3NO2S/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;1-9(2)12-5-4-11(8-10(12)3)13-6-7-16-14(15)17-13;6-5(7,8)4-9-1-2(12-4)3(10)11/h3-7,9,11H,8H2,1-2H3,(H2,23,24,26);4-9H,1-3H3,(H2,15,16,17);1H,(H,10,11).
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;4-(3-methyl-4-propan-2-ylphenyl)pyrimidin-2-amine;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)pyrimidin-2-amine;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 830.88 g/mol, XLogP of 9.90, 8 rotatable bonds, 3 hydrogen bond donors, and 12 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;4-(3-methyl-4-propan-2-ylphenyl)pyrimidin-2-amine;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 162248723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).