6-chloro-N-(2-iodophenyl)-2-methylsulfanylpyrimidin-4-amine

C11H9ClIN3S — CID 80544731

IUPAC6-chloro-N-(2-iodophenyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(Cl)cc(Nc2ccccc2I)n1
InChIInChI=1S/C11H9ClIN3S/c1-17-11-15-9(12)6-10(16-11)14-8-5-3-2-4-7(8)13/h2-6H,1H3,(H,14,15,16)
InChIKeyBUVJYYFZUUJLRF-UHFFFAOYSA-N
MW377.64 g/mol
LogP4.20
Rot. Bonds3

About 6-chloro-N-(2-iodophenyl)-2-methylsulfanylpyrimidin-4-amine

6-chloro-N-(2-iodophenyl)-2-methylsulfanylpyrimidin-4-amine (PubChem CID 80544731) has the molecular formula C11H9ClIN3S and a molecular weight of 377.64 g/mol. Its IUPAC name is 6-chloro-N-(2-iodophenyl)-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(2-iodophenyl)-2-methylsulfanylpyrimidin-4-amine
PubChem CID80544731
Molecular FormulaC11H9ClIN3S
Molecular Weight377.64 g/mol
Exact Mass376.93
IUPAC Name6-chloro-N-(2-iodophenyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(Cl)cc(Nc2ccccc2I)n1
InChIInChI=1S/C11H9ClIN3S/c1-17-11-15-9(12)6-10(16-11)14-8-5-3-2-4-7(8)13/h2-6H,1H3,(H,14,15,16)
InChIKeyBUVJYYFZUUJLRF-UHFFFAOYSA-N
XLogP4.20
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.64
LogP ≤ 54.20
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-chloro-N-(2-iodophenyl)-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(2-iodophenyl)-2-methylsulfanylpyrimidin-4-amine (CID 80544731) is 6-chloro-N-(2-iodophenyl)-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(2-iodophenyl)-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(2-iodophenyl)-2-methylsulfanylpyrimidin-4-amine is CSc1nc(Cl)cc(Nc2ccccc2I)n1.
What is the InChIKey of 6-chloro-N-(2-iodophenyl)-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is BUVJYYFZUUJLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClIN3S/c1-17-11-15-9(12)6-10(16-11)14-8-5-3-2-4-7(8)13/h2-6H,1H3,(H,14,15,16).
What are the key properties of 6-chloro-N-(2-iodophenyl)-2-methylsulfanylpyrimidin-4-amine?
6-chloro-N-(2-iodophenyl)-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 377.64 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-iodophenyl)-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 80544731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).