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

C21H15Cl2N5S — CID 10288180

IUPAC4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine
SMILESNc1nc(Nc2cc(Cl)c(Sc3ccncc3)c(Cl)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C21H15Cl2N5S/c22-16-10-14(11-17(23)20(16)29-15-6-8-25-9-7-15)26-19-12-18(27-21(24)28-19)13-4-2-1-3-5-13/h1-12H,(H3,24,26,27,28)
InChIKeyMSARWNMVWIJQSP-UHFFFAOYSA-N
MW440.36 g/mol
LogP6.32
Rot. Bonds5

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

4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine (PubChem CID 10288180) has the molecular formula C21H15Cl2N5S and a molecular weight of 440.36 g/mol. Its IUPAC name is 4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine
PubChem CID10288180
Molecular FormulaC21H15Cl2N5S
Molecular Weight440.36 g/mol
Exact Mass439.04
IUPAC Name4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine
SMILESNc1nc(Nc2cc(Cl)c(Sc3ccncc3)c(Cl)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C21H15Cl2N5S/c22-16-10-14(11-17(23)20(16)29-15-6-8-25-9-7-15)26-19-12-18(27-21(24)28-19)13-4-2-1-3-5-13/h1-12H,(H3,24,26,27,28)
InChIKeyMSARWNMVWIJQSP-UHFFFAOYSA-N
XLogP6.32
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.36
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine (CID 10288180) is 4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine is Nc1nc(Nc2cc(Cl)c(Sc3ccncc3)c(Cl)c2)cc(-c2ccccc2)n1.
What is the InChIKey of 4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine?
The InChIKey is MSARWNMVWIJQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N5S/c22-16-10-14(11-17(23)20(16)29-15-6-8-25-9-7-15)26-19-12-18(27-21(24)28-19)13-4-2-1-3-5-13/h1-12H,(H3,24,26,27,28).
What are the key properties of 4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine?
4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine has a molecular weight of 440.36 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 10288180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).