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

C22H18FN5S — CID 20819957

IUPAC4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-methyl-2-N-phenylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(Sc3ccncc3)c(F)c2)nc(Nc2ccccc2)n1
InChIInChI=1S/C22H18FN5S/c1-15-13-21(28-22(25-15)27-16-5-3-2-4-6-16)26-17-7-8-20(19(23)14-17)29-18-9-11-24-12-10-18/h2-14H,1H3,(H2,25,26,27,28)
InChIKeyBFZZFVGZSPXXND-UHFFFAOYSA-N
MW403.49 g/mol
LogP5.96
Rot. Bonds6

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

4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-methyl-2-N-phenylpyrimidine-2,4-diamine (PubChem CID 20819957) has the molecular formula C22H18FN5S and a molecular weight of 403.49 g/mol. Its IUPAC name is 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-methyl-2-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-methyl-2-N-phenylpyrimidine-2,4-diamine
PubChem CID20819957
Molecular FormulaC22H18FN5S
Molecular Weight403.49 g/mol
Exact Mass403.13
IUPAC Name4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-methyl-2-N-phenylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(Sc3ccncc3)c(F)c2)nc(Nc2ccccc2)n1
InChIInChI=1S/C22H18FN5S/c1-15-13-21(28-22(25-15)27-16-5-3-2-4-6-16)26-17-7-8-20(19(23)14-17)29-18-9-11-24-12-10-18/h2-14H,1H3,(H2,25,26,27,28)
InChIKeyBFZZFVGZSPXXND-UHFFFAOYSA-N
XLogP5.96
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.49
LogP ≤ 55.96
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-methyl-2-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-methyl-2-N-phenylpyrimidine-2,4-diamine (CID 20819957) is 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-methyl-2-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-methyl-2-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-methyl-2-N-phenylpyrimidine-2,4-diamine is Cc1cc(Nc2ccc(Sc3ccncc3)c(F)c2)nc(Nc2ccccc2)n1.
What is the InChIKey of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-methyl-2-N-phenylpyrimidine-2,4-diamine?
The InChIKey is BFZZFVGZSPXXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5S/c1-15-13-21(28-22(25-15)27-16-5-3-2-4-6-16)26-17-7-8-20(19(23)14-17)29-18-9-11-24-12-10-18/h2-14H,1H3,(H2,25,26,27,28).
What are the key properties of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-methyl-2-N-phenylpyrimidine-2,4-diamine?
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-methyl-2-N-phenylpyrimidine-2,4-diamine has a molecular weight of 403.49 g/mol, XLogP of 5.96, 6 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-methyl-2-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 20819957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).