N-[4-butan-2-yl-5-[2-(2,5-dimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide

C21H22F3N5O3S — CID 87365432

IUPACN-[4-butan-2-yl-5-[2-(2,5-dimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide
SMILESCCC(C)c1nc(NC(=O)C(F)(F)F)sc1-c1ccnc(Nc2cc(OC)ccc2OC)n1
InChIInChI=1S/C21H22F3N5O3S/c1-5-11(2)16-17(33-20(28-16)29-18(30)21(22,23)24)13-8-9-25-19(26-13)27-14-10-12(31-3)6-7-15(14)32-4/h6-11H,5H2,1-4H3,(H,25,26,27)(H,28,29,30)
InChIKeyAWOCXVMEXXVYSL-UHFFFAOYSA-N
MW481.50 g/mol
LogP5.38
Rot. Bonds8

About N-[4-butan-2-yl-5-[2-(2,5-dimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide

N-[4-butan-2-yl-5-[2-(2,5-dimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 87365432) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[4-butan-2-yl-5-[2-(2,5-dimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-butan-2-yl-5-[2-(2,5-dimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide
PubChem CID87365432
Molecular FormulaC21H22F3N5O3S
Molecular Weight481.50 g/mol
Exact Mass481.14
IUPAC NameN-[4-butan-2-yl-5-[2-(2,5-dimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide
SMILESCCC(C)c1nc(NC(=O)C(F)(F)F)sc1-c1ccnc(Nc2cc(OC)ccc2OC)n1
InChIInChI=1S/C21H22F3N5O3S/c1-5-11(2)16-17(33-20(28-16)29-18(30)21(22,23)24)13-8-9-25-19(26-13)27-14-10-12(31-3)6-7-15(14)32-4/h6-11H,5H2,1-4H3,(H,25,26,27)(H,28,29,30)
InChIKeyAWOCXVMEXXVYSL-UHFFFAOYSA-N
XLogP5.38
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-butan-2-yl-5-[2-(2,5-dimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-butan-2-yl-5-[2-(2,5-dimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide (CID 87365432) is N-[4-butan-2-yl-5-[2-(2,5-dimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-butan-2-yl-5-[2-(2,5-dimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-butan-2-yl-5-[2-(2,5-dimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide is CCC(C)c1nc(NC(=O)C(F)(F)F)sc1-c1ccnc(Nc2cc(OC)ccc2OC)n1.
What is the InChIKey of N-[4-butan-2-yl-5-[2-(2,5-dimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is AWOCXVMEXXVYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3S/c1-5-11(2)16-17(33-20(28-16)29-18(30)21(22,23)24)13-8-9-25-19(26-13)27-14-10-12(31-3)6-7-15(14)32-4/h6-11H,5H2,1-4H3,(H,25,26,27)(H,28,29,30).
What are the key properties of N-[4-butan-2-yl-5-[2-(2,5-dimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide?
N-[4-butan-2-yl-5-[2-(2,5-dimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 481.50 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-butan-2-yl-5-[2-(2,5-dimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87365432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).