6-(2-aminopyrimidin-5-yl)-2-(butylsulfanylmethylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)pyridine-3-carbonitrile

C20H23N7S2 — CID 135387060

IUPAC6-(2-aminopyrimidin-5-yl)-2-(butylsulfanylmethylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)pyridine-3-carbonitrile
SMILESCCCCSCSc1nc(-c2cnc(N)nc2)cc(-c2cnc(C)n2C)c1C#N
InChIInChI=1S/C20H23N7S2/c1-4-5-6-28-12-29-19-16(8-21)15(18-11-23-13(2)27(18)3)7-17(26-19)14-9-24-20(22)25-10-14/h7,9-11H,4-6,12H2,1-3H3,(H2,22,24,25)
InChIKeyFGTKABJJNJKCLM-UHFFFAOYSA-N
MW425.59 g/mol
LogP4.28
Rot. Bonds8

About 6-(2-aminopyrimidin-5-yl)-2-(butylsulfanylmethylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)pyridine-3-carbonitrile

6-(2-aminopyrimidin-5-yl)-2-(butylsulfanylmethylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)pyridine-3-carbonitrile (PubChem CID 135387060) has the molecular formula C20H23N7S2 and a molecular weight of 425.59 g/mol. Its IUPAC name is 6-(2-aminopyrimidin-5-yl)-2-(butylsulfanylmethylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2-aminopyrimidin-5-yl)-2-(butylsulfanylmethylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)pyridine-3-carbonitrile
PubChem CID135387060
Molecular FormulaC20H23N7S2
Molecular Weight425.59 g/mol
Exact Mass425.15
IUPAC Name6-(2-aminopyrimidin-5-yl)-2-(butylsulfanylmethylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)pyridine-3-carbonitrile
SMILESCCCCSCSc1nc(-c2cnc(N)nc2)cc(-c2cnc(C)n2C)c1C#N
InChIInChI=1S/C20H23N7S2/c1-4-5-6-28-12-29-19-16(8-21)15(18-11-23-13(2)27(18)3)7-17(26-19)14-9-24-20(22)25-10-14/h7,9-11H,4-6,12H2,1-3H3,(H2,22,24,25)
InChIKeyFGTKABJJNJKCLM-UHFFFAOYSA-N
XLogP4.28
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.59
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopyrimidin-5-yl)-2-(butylsulfanylmethylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)pyridine-3-carbonitrile?
The IUPAC name of 6-(2-aminopyrimidin-5-yl)-2-(butylsulfanylmethylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)pyridine-3-carbonitrile (CID 135387060) is 6-(2-aminopyrimidin-5-yl)-2-(butylsulfanylmethylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(2-aminopyrimidin-5-yl)-2-(butylsulfanylmethylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(2-aminopyrimidin-5-yl)-2-(butylsulfanylmethylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)pyridine-3-carbonitrile is CCCCSCSc1nc(-c2cnc(N)nc2)cc(-c2cnc(C)n2C)c1C#N.
What is the InChIKey of 6-(2-aminopyrimidin-5-yl)-2-(butylsulfanylmethylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)pyridine-3-carbonitrile?
The InChIKey is FGTKABJJNJKCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7S2/c1-4-5-6-28-12-29-19-16(8-21)15(18-11-23-13(2)27(18)3)7-17(26-19)14-9-24-20(22)25-10-14/h7,9-11H,4-6,12H2,1-3H3,(H2,22,24,25).
What are the key properties of 6-(2-aminopyrimidin-5-yl)-2-(butylsulfanylmethylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)pyridine-3-carbonitrile?
6-(2-aminopyrimidin-5-yl)-2-(butylsulfanylmethylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)pyridine-3-carbonitrile has a molecular weight of 425.59 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopyrimidin-5-yl)-2-(butylsulfanylmethylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 135387060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).