6-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine

C15H11F3N4O2S — CID 146125546

IUPAC6-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCC(Nc1ncnc2sc([N+](=O)[O-])cc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H11F3N4O2S/c1-8(9-3-2-4-10(5-9)15(16,17)18)21-13-11-6-12(22(23)24)25-14(11)20-7-19-13/h2-8H,1H3,(H,19,20,21)
InChIKeyVRCODIMLMQYQKL-UHFFFAOYSA-N
MW368.34 g/mol
LogP4.79
Rot. Bonds4

About 6-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine

6-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 146125546) has the molecular formula C15H11F3N4O2S and a molecular weight of 368.34 g/mol. Its IUPAC name is 6-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID146125546
Molecular FormulaC15H11F3N4O2S
Molecular Weight368.34 g/mol
Exact Mass368.06
IUPAC Name6-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCC(Nc1ncnc2sc([N+](=O)[O-])cc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H11F3N4O2S/c1-8(9-3-2-4-10(5-9)15(16,17)18)21-13-11-6-12(22(23)24)25-14(11)20-7-19-13/h2-8H,1H3,(H,19,20,21)
InChIKeyVRCODIMLMQYQKL-UHFFFAOYSA-N
XLogP4.79
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine (CID 146125546) is 6-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine is CC(Nc1ncnc2sc([N+](=O)[O-])cc12)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is VRCODIMLMQYQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O2S/c1-8(9-3-2-4-10(5-9)15(16,17)18)21-13-11-6-12(22(23)24)25-14(11)20-7-19-13/h2-8H,1H3,(H,19,20,21).
What are the key properties of 6-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine?
6-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 368.34 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 146125546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).