N-[(6-amino-2-pyridinyl)sulfanyl]-5-bromo-6-(2,6-dimethylphenyl)pyridin-2-amine

C18H17BrN4S — CID 166716566

IUPACN-[(6-amino-2-pyridinyl)sulfanyl]-5-bromo-6-(2,6-dimethylphenyl)pyridin-2-amine
SMILESCc1cccc(C)c1-c1nc(NSc2cccc(N)n2)ccc1Br
InChIInChI=1S/C18H17BrN4S/c1-11-5-3-6-12(2)17(11)18-13(19)9-10-15(22-18)23-24-16-8-4-7-14(20)21-16/h3-10H,1-2H3,(H2,20,21)(H,22,23)
InChIKeyOVZHRCIGUTXAIR-UHFFFAOYSA-N
MW401.33 g/mol
LogP5.22
Rot. Bonds4

About N-[(6-amino-2-pyridinyl)sulfanyl]-5-bromo-6-(2,6-dimethylphenyl)pyridin-2-amine

N-[(6-amino-2-pyridinyl)sulfanyl]-5-bromo-6-(2,6-dimethylphenyl)pyridin-2-amine (PubChem CID 166716566) has the molecular formula C18H17BrN4S and a molecular weight of 401.33 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfanyl]-5-bromo-6-(2,6-dimethylphenyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfanyl]-5-bromo-6-(2,6-dimethylphenyl)pyridin-2-amine
PubChem CID166716566
Molecular FormulaC18H17BrN4S
Molecular Weight401.33 g/mol
Exact Mass400.04
IUPAC NameN-[(6-amino-2-pyridinyl)sulfanyl]-5-bromo-6-(2,6-dimethylphenyl)pyridin-2-amine
SMILESCc1cccc(C)c1-c1nc(NSc2cccc(N)n2)ccc1Br
InChIInChI=1S/C18H17BrN4S/c1-11-5-3-6-12(2)17(11)18-13(19)9-10-15(22-18)23-24-16-8-4-7-14(20)21-16/h3-10H,1-2H3,(H2,20,21)(H,22,23)
InChIKeyOVZHRCIGUTXAIR-UHFFFAOYSA-N
XLogP5.22
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.33
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfanyl]-5-bromo-6-(2,6-dimethylphenyl)pyridin-2-amine?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfanyl]-5-bromo-6-(2,6-dimethylphenyl)pyridin-2-amine (CID 166716566) is N-[(6-amino-2-pyridinyl)sulfanyl]-5-bromo-6-(2,6-dimethylphenyl)pyridin-2-amine.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfanyl]-5-bromo-6-(2,6-dimethylphenyl)pyridin-2-amine?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfanyl]-5-bromo-6-(2,6-dimethylphenyl)pyridin-2-amine is Cc1cccc(C)c1-c1nc(NSc2cccc(N)n2)ccc1Br.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfanyl]-5-bromo-6-(2,6-dimethylphenyl)pyridin-2-amine?
The InChIKey is OVZHRCIGUTXAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4S/c1-11-5-3-6-12(2)17(11)18-13(19)9-10-15(22-18)23-24-16-8-4-7-14(20)21-16/h3-10H,1-2H3,(H2,20,21)(H,22,23).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfanyl]-5-bromo-6-(2,6-dimethylphenyl)pyridin-2-amine?
N-[(6-amino-2-pyridinyl)sulfanyl]-5-bromo-6-(2,6-dimethylphenyl)pyridin-2-amine has a molecular weight of 401.33 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-pyridinyl)sulfanyl]-5-bromo-6-(2,6-dimethylphenyl)pyridin-2-amine is sourced from PubChem (CID 166716566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).