4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine

C14H16F2N4S — CID 80747743

IUPAC4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine
SMILESCCNc1cc(Nc2ccccc2SC(F)F)nc(C)n1
InChIInChI=1S/C14H16F2N4S/c1-3-17-12-8-13(19-9(2)18-12)20-10-6-4-5-7-11(10)21-14(15)16/h4-8,14H,3H2,1-2H3,(H2,17,18,19,20)
InChIKeyLNYGWCPQELVIHB-UHFFFAOYSA-N
MW310.37 g/mol
LogP4.28
Rot. Bonds6

About 4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine

4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine (PubChem CID 80747743) has the molecular formula C14H16F2N4S and a molecular weight of 310.37 g/mol. Its IUPAC name is 4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine
PubChem CID80747743
Molecular FormulaC14H16F2N4S
Molecular Weight310.37 g/mol
Exact Mass310.11
IUPAC Name4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine
SMILESCCNc1cc(Nc2ccccc2SC(F)F)nc(C)n1
InChIInChI=1S/C14H16F2N4S/c1-3-17-12-8-13(19-9(2)18-12)20-10-6-4-5-7-11(10)21-14(15)16/h4-8,14H,3H2,1-2H3,(H2,17,18,19,20)
InChIKeyLNYGWCPQELVIHB-UHFFFAOYSA-N
XLogP4.28
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine (CID 80747743) is 4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine is CCNc1cc(Nc2ccccc2SC(F)F)nc(C)n1.
What is the InChIKey of 4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine?
The InChIKey is LNYGWCPQELVIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4S/c1-3-17-12-8-13(19-9(2)18-12)20-10-6-4-5-7-11(10)21-14(15)16/h4-8,14H,3H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine?
4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine has a molecular weight of 310.37 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 80747743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).