2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine

C14H15FIN3S — CID 66305382

IUPAC2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine
SMILESCCCc1nc(CSc2cccc(F)c2)nc(N)c1I
InChIInChI=1S/C14H15FIN3S/c1-2-4-11-13(16)14(17)19-12(18-11)8-20-10-6-3-5-9(15)7-10/h3,5-7H,2,4,8H2,1H3,(H2,17,18,19)
InChIKeyBHGOMNUXDVYRTJ-UHFFFAOYSA-N
MW403.26 g/mol
LogP4.05
Rot. Bonds5

About 2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine

2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine (PubChem CID 66305382) has the molecular formula C14H15FIN3S and a molecular weight of 403.26 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine
PubChem CID66305382
Molecular FormulaC14H15FIN3S
Molecular Weight403.26 g/mol
Exact Mass403.00
IUPAC Name2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine
SMILESCCCc1nc(CSc2cccc(F)c2)nc(N)c1I
InChIInChI=1S/C14H15FIN3S/c1-2-4-11-13(16)14(17)19-12(18-11)8-20-10-6-3-5-9(15)7-10/h3,5-7H,2,4,8H2,1H3,(H2,17,18,19)
InChIKeyBHGOMNUXDVYRTJ-UHFFFAOYSA-N
XLogP4.05
TPSA51.80 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 ≤ 54.05
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-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine?
The IUPAC name of 2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine (CID 66305382) is 2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine.
What is the SMILES notation for 2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine?
The canonical SMILES for 2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine is CCCc1nc(CSc2cccc(F)c2)nc(N)c1I.
What is the InChIKey of 2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine?
The InChIKey is BHGOMNUXDVYRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FIN3S/c1-2-4-11-13(16)14(17)19-12(18-11)8-20-10-6-3-5-9(15)7-10/h3,5-7H,2,4,8H2,1H3,(H2,17,18,19).
What are the key properties of 2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine?
2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine has a molecular weight of 403.26 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine is sourced from PubChem (CID 66305382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).