N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

C12H13F3N4S — CID 72936462

IUPACN-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCc1nc(CCNc2ccnc(C(F)(F)F)n2)sc1C
InChIInChI=1S/C12H13F3N4S/c1-7-8(2)20-10(18-7)4-6-16-9-3-5-17-11(19-9)12(13,14)15/h3,5H,4,6H2,1-2H3,(H,16,17,19)
InChIKeyVALXGEIKBHVPFD-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.22
Rot. Bonds4

About N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 72936462) has the molecular formula C12H13F3N4S and a molecular weight of 302.32 g/mol. Its IUPAC name is N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID72936462
Molecular FormulaC12H13F3N4S
Molecular Weight302.32 g/mol
Exact Mass302.08
IUPAC NameN-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCc1nc(CCNc2ccnc(C(F)(F)F)n2)sc1C
InChIInChI=1S/C12H13F3N4S/c1-7-8(2)20-10(18-7)4-6-16-9-3-5-17-11(19-9)12(13,14)15/h3,5H,4,6H2,1-2H3,(H,16,17,19)
InChIKeyVALXGEIKBHVPFD-UHFFFAOYSA-N
XLogP3.22
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine (CID 72936462) is N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine is Cc1nc(CCNc2ccnc(C(F)(F)F)n2)sc1C.
What is the InChIKey of N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is VALXGEIKBHVPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4S/c1-7-8(2)20-10(18-7)4-6-16-9-3-5-17-11(19-9)12(13,14)15/h3,5H,4,6H2,1-2H3,(H,16,17,19).
What are the key properties of N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine?
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 302.32 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 72936462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).