2-(4-chloro-2,5-difluorophenyl)-6-methylsulfanylpyrimidin-4-amine

C11H8ClF2N3S — CID 67047949

IUPAC2-(4-chloro-2,5-difluorophenyl)-6-methylsulfanylpyrimidin-4-amine
SMILESCSc1cc(N)nc(-c2cc(F)c(Cl)cc2F)n1
InChIInChI=1S/C11H8ClF2N3S/c1-18-10-4-9(15)16-11(17-10)5-2-8(14)6(12)3-7(5)13/h2-4H,1H3,(H2,15,16,17)
InChIKeyBMXPXJIVCPLRLR-UHFFFAOYSA-N
MW287.72 g/mol
LogP3.38
Rot. Bonds2

About 2-(4-chloro-2,5-difluorophenyl)-6-methylsulfanylpyrimidin-4-amine

2-(4-chloro-2,5-difluorophenyl)-6-methylsulfanylpyrimidin-4-amine (PubChem CID 67047949) has the molecular formula C11H8ClF2N3S and a molecular weight of 287.72 g/mol. Its IUPAC name is 2-(4-chloro-2,5-difluorophenyl)-6-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-chloro-2,5-difluorophenyl)-6-methylsulfanylpyrimidin-4-amine
PubChem CID67047949
Molecular FormulaC11H8ClF2N3S
Molecular Weight287.72 g/mol
Exact Mass287.01
IUPAC Name2-(4-chloro-2,5-difluorophenyl)-6-methylsulfanylpyrimidin-4-amine
SMILESCSc1cc(N)nc(-c2cc(F)c(Cl)cc2F)n1
InChIInChI=1S/C11H8ClF2N3S/c1-18-10-4-9(15)16-11(17-10)5-2-8(14)6(12)3-7(5)13/h2-4H,1H3,(H2,15,16,17)
InChIKeyBMXPXJIVCPLRLR-UHFFFAOYSA-N
XLogP3.38
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,5-difluorophenyl)-6-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 2-(4-chloro-2,5-difluorophenyl)-6-methylsulfanylpyrimidin-4-amine (CID 67047949) is 2-(4-chloro-2,5-difluorophenyl)-6-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 2-(4-chloro-2,5-difluorophenyl)-6-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 2-(4-chloro-2,5-difluorophenyl)-6-methylsulfanylpyrimidin-4-amine is CSc1cc(N)nc(-c2cc(F)c(Cl)cc2F)n1.
What is the InChIKey of 2-(4-chloro-2,5-difluorophenyl)-6-methylsulfanylpyrimidin-4-amine?
The InChIKey is BMXPXJIVCPLRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF2N3S/c1-18-10-4-9(15)16-11(17-10)5-2-8(14)6(12)3-7(5)13/h2-4H,1H3,(H2,15,16,17).
What are the key properties of 2-(4-chloro-2,5-difluorophenyl)-6-methylsulfanylpyrimidin-4-amine?
2-(4-chloro-2,5-difluorophenyl)-6-methylsulfanylpyrimidin-4-amine has a molecular weight of 287.72 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,5-difluorophenyl)-6-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 67047949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).