4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine

C21H16FN5S — CID 20819958

IUPAC4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Sc3ccncc3)c(F)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C21H16FN5S/c22-17-12-15(6-7-19(17)28-16-8-10-24-11-9-16)25-20-13-18(26-21(23)27-20)14-4-2-1-3-5-14/h1-13H,(H3,23,25,26,27)
InChIKeyHWROOGFSDQOYOX-UHFFFAOYSA-N
MW389.46 g/mol
LogP5.15
Rot. Bonds5

About 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine

4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine (PubChem CID 20819958) has the molecular formula C21H16FN5S and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine
PubChem CID20819958
Molecular FormulaC21H16FN5S
Molecular Weight389.46 g/mol
Exact Mass389.11
IUPAC Name4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Sc3ccncc3)c(F)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C21H16FN5S/c22-17-12-15(6-7-19(17)28-16-8-10-24-11-9-16)25-20-13-18(26-21(23)27-20)14-4-2-1-3-5-14/h1-13H,(H3,23,25,26,27)
InChIKeyHWROOGFSDQOYOX-UHFFFAOYSA-N
XLogP5.15
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.46
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine (CID 20819958) is 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine is Nc1nc(Nc2ccc(Sc3ccncc3)c(F)c2)cc(-c2ccccc2)n1.
What is the InChIKey of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine?
The InChIKey is HWROOGFSDQOYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5S/c22-17-12-15(6-7-19(17)28-16-8-10-24-11-9-16)25-20-13-18(26-21(23)27-20)14-4-2-1-3-5-14/h1-13H,(H3,23,25,26,27).
What are the key properties of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine?
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine has a molecular weight of 389.46 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 20819958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).