N,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine

C14H14F3N5O2S2 — CID 22166927

IUPACN,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine
SMILESCN(C)c1nc(CS(=O)c2nc3cscc3[nH]2)ncc1OCC(F)(F)F
InChIInChI=1S/C14H14F3N5O2S2/c1-22(2)12-10(24-7-14(15,16)17)3-18-11(21-12)6-26(23)13-19-8-4-25-5-9(8)20-13/h3-5H,6-7H2,1-2H3,(H,19,20)
InChIKeyGSAGRRLNQOJSEN-UHFFFAOYSA-N
MW405.43 g/mol
LogP2.73
Rot. Bonds6

About N,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine

N,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine (PubChem CID 22166927) has the molecular formula C14H14F3N5O2S2 and a molecular weight of 405.43 g/mol. Its IUPAC name is N,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine.

Molecular Properties

Compound NameN,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine
PubChem CID22166927
Molecular FormulaC14H14F3N5O2S2
Molecular Weight405.43 g/mol
Exact Mass405.05
IUPAC NameN,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine
SMILESCN(C)c1nc(CS(=O)c2nc3cscc3[nH]2)ncc1OCC(F)(F)F
InChIInChI=1S/C14H14F3N5O2S2/c1-22(2)12-10(24-7-14(15,16)17)3-18-11(21-12)6-26(23)13-19-8-4-25-5-9(8)20-13/h3-5H,6-7H2,1-2H3,(H,19,20)
InChIKeyGSAGRRLNQOJSEN-UHFFFAOYSA-N
XLogP2.73
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine?
The IUPAC name of N,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine (CID 22166927) is N,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine.
What is the SMILES notation for N,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine?
The canonical SMILES for N,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine is CN(C)c1nc(CS(=O)c2nc3cscc3[nH]2)ncc1OCC(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine?
The InChIKey is GSAGRRLNQOJSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O2S2/c1-22(2)12-10(24-7-14(15,16)17)3-18-11(21-12)6-26(23)13-19-8-4-25-5-9(8)20-13/h3-5H,6-7H2,1-2H3,(H,19,20).
What are the key properties of N,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine?
N,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine has a molecular weight of 405.43 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine is sourced from PubChem (CID 22166927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).