4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine

C20H14Cl2N6S — CID 20819954

IUPAC4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine
SMILESNc1nc(Nc2cc(Cl)c(Sc3ccncc3)c(Cl)c2)cc(-c2cccnc2)n1
InChIInChI=1S/C20H14Cl2N6S/c21-15-8-13(9-16(22)19(15)29-14-3-6-24-7-4-14)26-18-10-17(27-20(23)28-18)12-2-1-5-25-11-12/h1-11H,(H3,23,26,27,28)
InChIKeyRJWVAKGILIZMTN-UHFFFAOYSA-N
MW441.35 g/mol
LogP5.72
Rot. Bonds5

About 4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine

4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine (PubChem CID 20819954) has the molecular formula C20H14Cl2N6S and a molecular weight of 441.35 g/mol. Its IUPAC name is 4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine
PubChem CID20819954
Molecular FormulaC20H14Cl2N6S
Molecular Weight441.35 g/mol
Exact Mass440.04
IUPAC Name4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine
SMILESNc1nc(Nc2cc(Cl)c(Sc3ccncc3)c(Cl)c2)cc(-c2cccnc2)n1
InChIInChI=1S/C20H14Cl2N6S/c21-15-8-13(9-16(22)19(15)29-14-3-6-24-7-4-14)26-18-10-17(27-20(23)28-18)12-2-1-5-25-11-12/h1-11H,(H3,23,26,27,28)
InChIKeyRJWVAKGILIZMTN-UHFFFAOYSA-N
XLogP5.72
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.35
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine (CID 20819954) is 4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine is Nc1nc(Nc2cc(Cl)c(Sc3ccncc3)c(Cl)c2)cc(-c2cccnc2)n1.
What is the InChIKey of 4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine?
The InChIKey is RJWVAKGILIZMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N6S/c21-15-8-13(9-16(22)19(15)29-14-3-6-24-7-4-14)26-18-10-17(27-20(23)28-18)12-2-1-5-25-11-12/h1-11H,(H3,23,26,27,28).
What are the key properties of 4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine?
4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine has a molecular weight of 441.35 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 20819954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).