6-tert-butyl-5-iodo-N-methyl-2-thiophen-3-ylpyrimidin-4-amine

C13H16IN3S — CID 66298623

IUPAC6-tert-butyl-5-iodo-N-methyl-2-thiophen-3-ylpyrimidin-4-amine
SMILESCNc1nc(-c2ccsc2)nc(C(C)(C)C)c1I
InChIInChI=1S/C13H16IN3S/c1-13(2,3)10-9(14)12(15-4)17-11(16-10)8-5-6-18-7-8/h5-7H,1-4H3,(H,15,16,17)
InChIKeyFNEHOBGFYQIOIY-UHFFFAOYSA-N
MW373.26 g/mol
LogP4.15
Rot. Bonds2

About 6-tert-butyl-5-iodo-N-methyl-2-thiophen-3-ylpyrimidin-4-amine

6-tert-butyl-5-iodo-N-methyl-2-thiophen-3-ylpyrimidin-4-amine (PubChem CID 66298623) has the molecular formula C13H16IN3S and a molecular weight of 373.26 g/mol. Its IUPAC name is 6-tert-butyl-5-iodo-N-methyl-2-thiophen-3-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-tert-butyl-5-iodo-N-methyl-2-thiophen-3-ylpyrimidin-4-amine
PubChem CID66298623
Molecular FormulaC13H16IN3S
Molecular Weight373.26 g/mol
Exact Mass373.01
IUPAC Name6-tert-butyl-5-iodo-N-methyl-2-thiophen-3-ylpyrimidin-4-amine
SMILESCNc1nc(-c2ccsc2)nc(C(C)(C)C)c1I
InChIInChI=1S/C13H16IN3S/c1-13(2,3)10-9(14)12(15-4)17-11(16-10)8-5-6-18-7-8/h5-7H,1-4H3,(H,15,16,17)
InChIKeyFNEHOBGFYQIOIY-UHFFFAOYSA-N
XLogP4.15
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-iodo-N-methyl-2-thiophen-3-ylpyrimidin-4-amine?
The IUPAC name of 6-tert-butyl-5-iodo-N-methyl-2-thiophen-3-ylpyrimidin-4-amine (CID 66298623) is 6-tert-butyl-5-iodo-N-methyl-2-thiophen-3-ylpyrimidin-4-amine.
What is the SMILES notation for 6-tert-butyl-5-iodo-N-methyl-2-thiophen-3-ylpyrimidin-4-amine?
The canonical SMILES for 6-tert-butyl-5-iodo-N-methyl-2-thiophen-3-ylpyrimidin-4-amine is CNc1nc(-c2ccsc2)nc(C(C)(C)C)c1I.
What is the InChIKey of 6-tert-butyl-5-iodo-N-methyl-2-thiophen-3-ylpyrimidin-4-amine?
The InChIKey is FNEHOBGFYQIOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3S/c1-13(2,3)10-9(14)12(15-4)17-11(16-10)8-5-6-18-7-8/h5-7H,1-4H3,(H,15,16,17).
What are the key properties of 6-tert-butyl-5-iodo-N-methyl-2-thiophen-3-ylpyrimidin-4-amine?
6-tert-butyl-5-iodo-N-methyl-2-thiophen-3-ylpyrimidin-4-amine has a molecular weight of 373.26 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-iodo-N-methyl-2-thiophen-3-ylpyrimidin-4-amine is sourced from PubChem (CID 66298623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).