2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)-6-methylpyrimidin-4-amine

C18H13Cl2F2N3S — CID 2730606

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)-6-methylpyrimidin-4-amine
SMILESCc1cc(Nc2ccc(F)cc2F)nc(SCc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C18H13Cl2F2N3S/c1-10-7-17(24-16-6-5-11(21)8-15(16)22)25-18(23-10)26-9-12-13(19)3-2-4-14(12)20/h2-8H,9H2,1H3,(H,23,24,25)
InChIKeyNFHXMCJXIWPFCP-UHFFFAOYSA-N
MW412.29 g/mol
LogP6.41
Rot. Bonds5

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)-6-methylpyrimidin-4-amine

2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)-6-methylpyrimidin-4-amine (PubChem CID 2730606) has the molecular formula C18H13Cl2F2N3S and a molecular weight of 412.29 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)-6-methylpyrimidin-4-amine
PubChem CID2730606
Molecular FormulaC18H13Cl2F2N3S
Molecular Weight412.29 g/mol
Exact Mass411.02
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)-6-methylpyrimidin-4-amine
SMILESCc1cc(Nc2ccc(F)cc2F)nc(SCc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C18H13Cl2F2N3S/c1-10-7-17(24-16-6-5-11(21)8-15(16)22)25-18(23-10)26-9-12-13(19)3-2-4-14(12)20/h2-8H,9H2,1H3,(H,23,24,25)
InChIKeyNFHXMCJXIWPFCP-UHFFFAOYSA-N
XLogP6.41
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.29
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)-6-methylpyrimidin-4-amine?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)-6-methylpyrimidin-4-amine (CID 2730606) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)-6-methylpyrimidin-4-amine is Cc1cc(Nc2ccc(F)cc2F)nc(SCc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)-6-methylpyrimidin-4-amine?
The InChIKey is NFHXMCJXIWPFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F2N3S/c1-10-7-17(24-16-6-5-11(21)8-15(16)22)25-18(23-10)26-9-12-13(19)3-2-4-14(12)20/h2-8H,9H2,1H3,(H,23,24,25).
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)-6-methylpyrimidin-4-amine?
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)-6-methylpyrimidin-4-amine has a molecular weight of 412.29 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)-6-methylpyrimidin-4-amine is sourced from PubChem (CID 2730606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).