2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-N,6-dimethylpyrimidin-4-amine

C13H13FIN3S — CID 66306504

IUPAC2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-N,6-dimethylpyrimidin-4-amine
SMILESCNc1nc(CSc2ccccc2F)nc(C)c1I
InChIInChI=1S/C13H13FIN3S/c1-8-12(15)13(16-2)18-11(17-8)7-19-10-6-4-3-5-9(10)14/h3-6H,7H2,1-2H3,(H,16,17,18)
InChIKeyGXOPSUGHYRRSKQ-UHFFFAOYSA-N
MW389.24 g/mol
LogP3.86
Rot. Bonds4

About 2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-N,6-dimethylpyrimidin-4-amine

2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-N,6-dimethylpyrimidin-4-amine (PubChem CID 66306504) has the molecular formula C13H13FIN3S and a molecular weight of 389.24 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-N,6-dimethylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-N,6-dimethylpyrimidin-4-amine
PubChem CID66306504
Molecular FormulaC13H13FIN3S
Molecular Weight389.24 g/mol
Exact Mass388.99
IUPAC Name2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-N,6-dimethylpyrimidin-4-amine
SMILESCNc1nc(CSc2ccccc2F)nc(C)c1I
InChIInChI=1S/C13H13FIN3S/c1-8-12(15)13(16-2)18-11(17-8)7-19-10-6-4-3-5-9(10)14/h3-6H,7H2,1-2H3,(H,16,17,18)
InChIKeyGXOPSUGHYRRSKQ-UHFFFAOYSA-N
XLogP3.86
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 53.86
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 2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-N,6-dimethylpyrimidin-4-amine?
The IUPAC name of 2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-N,6-dimethylpyrimidin-4-amine (CID 66306504) is 2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-N,6-dimethylpyrimidin-4-amine.
What is the SMILES notation for 2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-N,6-dimethylpyrimidin-4-amine?
The canonical SMILES for 2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-N,6-dimethylpyrimidin-4-amine is CNc1nc(CSc2ccccc2F)nc(C)c1I.
What is the InChIKey of 2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-N,6-dimethylpyrimidin-4-amine?
The InChIKey is GXOPSUGHYRRSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FIN3S/c1-8-12(15)13(16-2)18-11(17-8)7-19-10-6-4-3-5-9(10)14/h3-6H,7H2,1-2H3,(H,16,17,18).
What are the key properties of 2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-N,6-dimethylpyrimidin-4-amine?
2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-N,6-dimethylpyrimidin-4-amine has a molecular weight of 389.24 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-N,6-dimethylpyrimidin-4-amine is sourced from PubChem (CID 66306504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).