N-[(6-fluoro-2-pyridinyl)sulfanyl]-4-phenoxy-6-phenylpyrimidin-2-amine

C21H15FN4OS — CID 167005127

IUPACN-[(6-fluoro-2-pyridinyl)sulfanyl]-4-phenoxy-6-phenylpyrimidin-2-amine
SMILESFc1cccc(SNc2nc(Oc3ccccc3)cc(-c3ccccc3)n2)n1
InChIInChI=1S/C21H15FN4OS/c22-18-12-7-13-20(24-18)28-26-21-23-17(15-8-3-1-4-9-15)14-19(25-21)27-16-10-5-2-6-11-16/h1-14H,(H,23,25,26)
InChIKeyYWHYLYNUXGSCOG-UHFFFAOYSA-N
MW390.44 g/mol
LogP5.59
Rot. Bonds6

About N-[(6-fluoro-2-pyridinyl)sulfanyl]-4-phenoxy-6-phenylpyrimidin-2-amine

N-[(6-fluoro-2-pyridinyl)sulfanyl]-4-phenoxy-6-phenylpyrimidin-2-amine (PubChem CID 167005127) has the molecular formula C21H15FN4OS and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[(6-fluoro-2-pyridinyl)sulfanyl]-4-phenoxy-6-phenylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(6-fluoro-2-pyridinyl)sulfanyl]-4-phenoxy-6-phenylpyrimidin-2-amine
PubChem CID167005127
Molecular FormulaC21H15FN4OS
Molecular Weight390.44 g/mol
Exact Mass390.10
IUPAC NameN-[(6-fluoro-2-pyridinyl)sulfanyl]-4-phenoxy-6-phenylpyrimidin-2-amine
SMILESFc1cccc(SNc2nc(Oc3ccccc3)cc(-c3ccccc3)n2)n1
InChIInChI=1S/C21H15FN4OS/c22-18-12-7-13-20(24-18)28-26-21-23-17(15-8-3-1-4-9-15)14-19(25-21)27-16-10-5-2-6-11-16/h1-14H,(H,23,25,26)
InChIKeyYWHYLYNUXGSCOG-UHFFFAOYSA-N
XLogP5.59
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-2-pyridinyl)sulfanyl]-4-phenoxy-6-phenylpyrimidin-2-amine?
The IUPAC name of N-[(6-fluoro-2-pyridinyl)sulfanyl]-4-phenoxy-6-phenylpyrimidin-2-amine (CID 167005127) is N-[(6-fluoro-2-pyridinyl)sulfanyl]-4-phenoxy-6-phenylpyrimidin-2-amine.
What is the SMILES notation for N-[(6-fluoro-2-pyridinyl)sulfanyl]-4-phenoxy-6-phenylpyrimidin-2-amine?
The canonical SMILES for N-[(6-fluoro-2-pyridinyl)sulfanyl]-4-phenoxy-6-phenylpyrimidin-2-amine is Fc1cccc(SNc2nc(Oc3ccccc3)cc(-c3ccccc3)n2)n1.
What is the InChIKey of N-[(6-fluoro-2-pyridinyl)sulfanyl]-4-phenoxy-6-phenylpyrimidin-2-amine?
The InChIKey is YWHYLYNUXGSCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4OS/c22-18-12-7-13-20(24-18)28-26-21-23-17(15-8-3-1-4-9-15)14-19(25-21)27-16-10-5-2-6-11-16/h1-14H,(H,23,25,26).
What are the key properties of N-[(6-fluoro-2-pyridinyl)sulfanyl]-4-phenoxy-6-phenylpyrimidin-2-amine?
N-[(6-fluoro-2-pyridinyl)sulfanyl]-4-phenoxy-6-phenylpyrimidin-2-amine has a molecular weight of 390.44 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-2-pyridinyl)sulfanyl]-4-phenoxy-6-phenylpyrimidin-2-amine is sourced from PubChem (CID 167005127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).