3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-pyrimidin-5-ylpyridin-2-amine

C17H13Cl2FN4S — CID 66549699

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-pyrimidin-5-ylpyridin-2-amine
SMILESCC(Sc1cc(-c2cncnc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C17H13Cl2FN4S/c1-9(15-12(18)2-3-13(20)16(15)19)25-14-4-10(7-24-17(14)21)11-5-22-8-23-6-11/h2-9H,1H3,(H2,21,24)
InChIKeyCEHVKWDKGFYYJM-UHFFFAOYSA-N
MW395.29 g/mol
LogP5.42
Rot. Bonds4

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-pyrimidin-5-ylpyridin-2-amine

3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-pyrimidin-5-ylpyridin-2-amine (PubChem CID 66549699) has the molecular formula C17H13Cl2FN4S and a molecular weight of 395.29 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-pyrimidin-5-ylpyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-pyrimidin-5-ylpyridin-2-amine
PubChem CID66549699
Molecular FormulaC17H13Cl2FN4S
Molecular Weight395.29 g/mol
Exact Mass394.02
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-pyrimidin-5-ylpyridin-2-amine
SMILESCC(Sc1cc(-c2cncnc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C17H13Cl2FN4S/c1-9(15-12(18)2-3-13(20)16(15)19)25-14-4-10(7-24-17(14)21)11-5-22-8-23-6-11/h2-9H,1H3,(H2,21,24)
InChIKeyCEHVKWDKGFYYJM-UHFFFAOYSA-N
XLogP5.42
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.29
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-pyrimidin-5-ylpyridin-2-amine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-pyrimidin-5-ylpyridin-2-amine (CID 66549699) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-pyrimidin-5-ylpyridin-2-amine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-pyrimidin-5-ylpyridin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-pyrimidin-5-ylpyridin-2-amine is CC(Sc1cc(-c2cncnc2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-pyrimidin-5-ylpyridin-2-amine?
The InChIKey is CEHVKWDKGFYYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FN4S/c1-9(15-12(18)2-3-13(20)16(15)19)25-14-4-10(7-24-17(14)21)11-5-22-8-23-6-11/h2-9H,1H3,(H2,21,24).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-pyrimidin-5-ylpyridin-2-amine?
3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-pyrimidin-5-ylpyridin-2-amine has a molecular weight of 395.29 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-pyrimidin-5-ylpyridin-2-amine is sourced from PubChem (CID 66549699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).