5-(2-butan-2-ylsulfanylpyrimidin-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-imidazole-4-carbonitrile

C18H15ClFN5S — CID 68793357

IUPAC5-(2-butan-2-ylsulfanylpyrimidin-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-imidazole-4-carbonitrile
SMILESCCC(C)Sc1ncc(-c2[nH]c(-c3c(F)cccc3Cl)nc2C#N)cn1
InChIInChI=1S/C18H15ClFN5S/c1-3-10(2)26-18-22-8-11(9-23-18)16-14(7-21)24-17(25-16)15-12(19)5-4-6-13(15)20/h4-6,8-10H,3H2,1-2H3,(H,24,25)
InChIKeyNGGSLAYJQOZXGW-UHFFFAOYSA-N
MW387.87 g/mol
LogP5.09
Rot. Bonds5

About 5-(2-butan-2-ylsulfanylpyrimidin-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-imidazole-4-carbonitrile

5-(2-butan-2-ylsulfanylpyrimidin-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-imidazole-4-carbonitrile (PubChem CID 68793357) has the molecular formula C18H15ClFN5S and a molecular weight of 387.87 g/mol. Its IUPAC name is 5-(2-butan-2-ylsulfanylpyrimidin-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-imidazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-butan-2-ylsulfanylpyrimidin-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-imidazole-4-carbonitrile
PubChem CID68793357
Molecular FormulaC18H15ClFN5S
Molecular Weight387.87 g/mol
Exact Mass387.07
IUPAC Name5-(2-butan-2-ylsulfanylpyrimidin-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-imidazole-4-carbonitrile
SMILESCCC(C)Sc1ncc(-c2[nH]c(-c3c(F)cccc3Cl)nc2C#N)cn1
InChIInChI=1S/C18H15ClFN5S/c1-3-10(2)26-18-22-8-11(9-23-18)16-14(7-21)24-17(25-16)15-12(19)5-4-6-13(15)20/h4-6,8-10H,3H2,1-2H3,(H,24,25)
InChIKeyNGGSLAYJQOZXGW-UHFFFAOYSA-N
XLogP5.09
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.87
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-butan-2-ylsulfanylpyrimidin-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-imidazole-4-carbonitrile?
The IUPAC name of 5-(2-butan-2-ylsulfanylpyrimidin-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-imidazole-4-carbonitrile (CID 68793357) is 5-(2-butan-2-ylsulfanylpyrimidin-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-imidazole-4-carbonitrile.
What is the SMILES notation for 5-(2-butan-2-ylsulfanylpyrimidin-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-imidazole-4-carbonitrile?
The canonical SMILES for 5-(2-butan-2-ylsulfanylpyrimidin-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-imidazole-4-carbonitrile is CCC(C)Sc1ncc(-c2[nH]c(-c3c(F)cccc3Cl)nc2C#N)cn1.
What is the InChIKey of 5-(2-butan-2-ylsulfanylpyrimidin-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-imidazole-4-carbonitrile?
The InChIKey is NGGSLAYJQOZXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN5S/c1-3-10(2)26-18-22-8-11(9-23-18)16-14(7-21)24-17(25-16)15-12(19)5-4-6-13(15)20/h4-6,8-10H,3H2,1-2H3,(H,24,25).
What are the key properties of 5-(2-butan-2-ylsulfanylpyrimidin-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-imidazole-4-carbonitrile?
5-(2-butan-2-ylsulfanylpyrimidin-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-imidazole-4-carbonitrile has a molecular weight of 387.87 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butan-2-ylsulfanylpyrimidin-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-imidazole-4-carbonitrile is sourced from PubChem (CID 68793357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).