4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine

C18H18F3N5O2S — CID 46943123

IUPAC4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine
SMILESCOc1cc(OC)nc(Nc2nc(C(N)Cc3ccc(C(F)(F)F)cc3)cs2)n1
InChIInChI=1S/C18H18F3N5O2S/c1-27-14-8-15(28-2)25-16(24-14)26-17-23-13(9-29-17)12(22)7-10-3-5-11(6-4-10)18(19,20)21/h3-6,8-9,12H,7,22H2,1-2H3,(H,23,24,25,26)
InChIKeySFWPPJHSKOOHCP-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.96
Rot. Bonds7

About 4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine

4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine (PubChem CID 46943123) has the molecular formula C18H18F3N5O2S and a molecular weight of 425.44 g/mol. Its IUPAC name is 4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine
PubChem CID46943123
Molecular FormulaC18H18F3N5O2S
Molecular Weight425.44 g/mol
Exact Mass425.11
IUPAC Name4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine
SMILESCOc1cc(OC)nc(Nc2nc(C(N)Cc3ccc(C(F)(F)F)cc3)cs2)n1
InChIInChI=1S/C18H18F3N5O2S/c1-27-14-8-15(28-2)25-16(24-14)26-17-23-13(9-29-17)12(22)7-10-3-5-11(6-4-10)18(19,20)21/h3-6,8-9,12H,7,22H2,1-2H3,(H,23,24,25,26)
InChIKeySFWPPJHSKOOHCP-UHFFFAOYSA-N
XLogP3.96
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine (CID 46943123) is 4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine is COc1cc(OC)nc(Nc2nc(C(N)Cc3ccc(C(F)(F)F)cc3)cs2)n1.
What is the InChIKey of 4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine?
The InChIKey is SFWPPJHSKOOHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2S/c1-27-14-8-15(28-2)25-16(24-14)26-17-23-13(9-29-17)12(22)7-10-3-5-11(6-4-10)18(19,20)21/h3-6,8-9,12H,7,22H2,1-2H3,(H,23,24,25,26).
What are the key properties of 4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine?
4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine has a molecular weight of 425.44 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 46943123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).