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

C13H12F3N5OS2 — CID 22166985

IUPACN,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-amine
SMILESCN(C)c1nc(CS(=O)c2nc3cscc3[nH]2)ncc1C(F)(F)F
InChIInChI=1S/C13H12F3N5OS2/c1-21(2)11-7(13(14,15)16)3-17-10(20-11)6-24(22)12-18-8-4-23-5-9(8)19-12/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyOHZUSVBNJGMCFP-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.81
Rot. Bonds4

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

N,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 22166985) has the molecular formula C13H12F3N5OS2 and a molecular weight of 375.40 g/mol. Its IUPAC name is N,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-amine
PubChem CID22166985
Molecular FormulaC13H12F3N5OS2
Molecular Weight375.40 g/mol
Exact Mass375.04
IUPAC NameN,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-amine
SMILESCN(C)c1nc(CS(=O)c2nc3cscc3[nH]2)ncc1C(F)(F)F
InChIInChI=1S/C13H12F3N5OS2/c1-21(2)11-7(13(14,15)16)3-17-10(20-11)6-24(22)12-18-8-4-23-5-9(8)19-12/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyOHZUSVBNJGMCFP-UHFFFAOYSA-N
XLogP2.81
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-amine (CID 22166985) is N,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-amine is CN(C)c1nc(CS(=O)c2nc3cscc3[nH]2)ncc1C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is OHZUSVBNJGMCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5OS2/c1-21(2)11-7(13(14,15)16)3-17-10(20-11)6-24(22)12-18-8-4-23-5-9(8)19-12/h3-5H,6H2,1-2H3,(H,18,19).
What are the key properties of N,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-amine?
N,N-dimethyl-2-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 375.40 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 22166985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).