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

C14H15FIN3S — CID 66298882

IUPAC6-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-N-methylpyrimidin-4-amine
SMILESCCc1nc(CSc2ccc(F)cc2)nc(NC)c1I
InChIInChI=1S/C14H15FIN3S/c1-3-11-13(16)14(17-2)19-12(18-11)8-20-10-6-4-9(15)5-7-10/h4-7H,3,8H2,1-2H3,(H,17,18,19)
InChIKeyOJXVDZFQOARKKH-UHFFFAOYSA-N
MW403.26 g/mol
LogP4.12
Rot. Bonds5

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

6-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-N-methylpyrimidin-4-amine (PubChem CID 66298882) has the molecular formula C14H15FIN3S and a molecular weight of 403.26 g/mol. Its IUPAC name is 6-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-N-methylpyrimidin-4-amine
PubChem CID66298882
Molecular FormulaC14H15FIN3S
Molecular Weight403.26 g/mol
Exact Mass403.00
IUPAC Name6-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-N-methylpyrimidin-4-amine
SMILESCCc1nc(CSc2ccc(F)cc2)nc(NC)c1I
InChIInChI=1S/C14H15FIN3S/c1-3-11-13(16)14(17-2)19-12(18-11)8-20-10-6-4-9(15)5-7-10/h4-7H,3,8H2,1-2H3,(H,17,18,19)
InChIKeyOJXVDZFQOARKKH-UHFFFAOYSA-N
XLogP4.12
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 54.12
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-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-N-methylpyrimidin-4-amine?
The IUPAC name of 6-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-N-methylpyrimidin-4-amine (CID 66298882) is 6-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-N-methylpyrimidin-4-amine.
What is the SMILES notation for 6-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-N-methylpyrimidin-4-amine?
The canonical SMILES for 6-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-N-methylpyrimidin-4-amine is CCc1nc(CSc2ccc(F)cc2)nc(NC)c1I.
What is the InChIKey of 6-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-N-methylpyrimidin-4-amine?
The InChIKey is OJXVDZFQOARKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FIN3S/c1-3-11-13(16)14(17-2)19-12(18-11)8-20-10-6-4-9(15)5-7-10/h4-7H,3,8H2,1-2H3,(H,17,18,19).
What are the key properties of 6-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-N-methylpyrimidin-4-amine?
6-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-N-methylpyrimidin-4-amine has a molecular weight of 403.26 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-N-methylpyrimidin-4-amine is sourced from PubChem (CID 66298882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).