2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-methylpyrimidin-4-amine

C12H11FIN3S — CID 66305099

IUPAC2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-methylpyrimidin-4-amine
SMILESCc1nc(CSc2ccccc2F)nc(N)c1I
InChIInChI=1S/C12H11FIN3S/c1-7-11(14)12(15)17-10(16-7)6-18-9-5-3-2-4-8(9)13/h2-5H,6H2,1H3,(H2,15,16,17)
InChIKeyJIHGWJRCFIYXAU-UHFFFAOYSA-N
MW375.21 g/mol
LogP3.40
Rot. Bonds3

About 2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-methylpyrimidin-4-amine

2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-methylpyrimidin-4-amine (PubChem CID 66305099) has the molecular formula C12H11FIN3S and a molecular weight of 375.21 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-methylpyrimidin-4-amine
PubChem CID66305099
Molecular FormulaC12H11FIN3S
Molecular Weight375.21 g/mol
Exact Mass374.97
IUPAC Name2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-methylpyrimidin-4-amine
SMILESCc1nc(CSc2ccccc2F)nc(N)c1I
InChIInChI=1S/C12H11FIN3S/c1-7-11(14)12(15)17-10(16-7)6-18-9-5-3-2-4-8(9)13/h2-5H,6H2,1H3,(H2,15,16,17)
InChIKeyJIHGWJRCFIYXAU-UHFFFAOYSA-N
XLogP3.40
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 53.40
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-6-methylpyrimidin-4-amine?
The IUPAC name of 2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-methylpyrimidin-4-amine (CID 66305099) is 2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-methylpyrimidin-4-amine is Cc1nc(CSc2ccccc2F)nc(N)c1I.
What is the InChIKey of 2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-methylpyrimidin-4-amine?
The InChIKey is JIHGWJRCFIYXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FIN3S/c1-7-11(14)12(15)17-10(16-7)6-18-9-5-3-2-4-8(9)13/h2-5H,6H2,1H3,(H2,15,16,17).
What are the key properties of 2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-methylpyrimidin-4-amine?
2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-methylpyrimidin-4-amine has a molecular weight of 375.21 g/mol, XLogP of 3.40, 3 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-6-methylpyrimidin-4-amine is sourced from PubChem (CID 66305099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).