5-[(E)-2-(2H-benzotriazol-5-yl)ethenyl]-N-(4-cyclohexylsulfonylphenyl)pyrimidin-2-amine

C24H24N6O2S — CID 58901881

IUPAC5-[(E)-2-(2H-benzotriazol-5-yl)ethenyl]-N-(4-cyclohexylsulfonylphenyl)pyrimidin-2-amine
SMILESO=S(=O)(c1ccc(Nc2ncc(/C=C/c3ccc4n[nH]nc4c3)cn2)cc1)C1CCCCC1
InChIInChI=1S/C24H24N6O2S/c31-33(32,20-4-2-1-3-5-20)21-11-9-19(10-12-21)27-24-25-15-18(16-26-24)7-6-17-8-13-22-23(14-17)29-30-28-22/h6-16,20H,1-5H2,(H,25,26,27)(H,28,29,30)/b7-6+
InChIKeyCZSWWSSHHCUWBV-VOTSOKGWSA-N
MW460.56 g/mol
LogP4.77
Rot. Bonds6

About 5-[(E)-2-(2H-benzotriazol-5-yl)ethenyl]-N-(4-cyclohexylsulfonylphenyl)pyrimidin-2-amine

5-[(E)-2-(2H-benzotriazol-5-yl)ethenyl]-N-(4-cyclohexylsulfonylphenyl)pyrimidin-2-amine (PubChem CID 58901881) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is 5-[(E)-2-(2H-benzotriazol-5-yl)ethenyl]-N-(4-cyclohexylsulfonylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(E)-2-(2H-benzotriazol-5-yl)ethenyl]-N-(4-cyclohexylsulfonylphenyl)pyrimidin-2-amine
PubChem CID58901881
Molecular FormulaC24H24N6O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC Name5-[(E)-2-(2H-benzotriazol-5-yl)ethenyl]-N-(4-cyclohexylsulfonylphenyl)pyrimidin-2-amine
SMILESO=S(=O)(c1ccc(Nc2ncc(/C=C/c3ccc4n[nH]nc4c3)cn2)cc1)C1CCCCC1
InChIInChI=1S/C24H24N6O2S/c31-33(32,20-4-2-1-3-5-20)21-11-9-19(10-12-21)27-24-25-15-18(16-26-24)7-6-17-8-13-22-23(14-17)29-30-28-22/h6-16,20H,1-5H2,(H,25,26,27)(H,28,29,30)/b7-6+
InChIKeyCZSWWSSHHCUWBV-VOTSOKGWSA-N
XLogP4.77
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(2H-benzotriazol-5-yl)ethenyl]-N-(4-cyclohexylsulfonylphenyl)pyrimidin-2-amine?
The IUPAC name of 5-[(E)-2-(2H-benzotriazol-5-yl)ethenyl]-N-(4-cyclohexylsulfonylphenyl)pyrimidin-2-amine (CID 58901881) is 5-[(E)-2-(2H-benzotriazol-5-yl)ethenyl]-N-(4-cyclohexylsulfonylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[(E)-2-(2H-benzotriazol-5-yl)ethenyl]-N-(4-cyclohexylsulfonylphenyl)pyrimidin-2-amine?
The canonical SMILES for 5-[(E)-2-(2H-benzotriazol-5-yl)ethenyl]-N-(4-cyclohexylsulfonylphenyl)pyrimidin-2-amine is O=S(=O)(c1ccc(Nc2ncc(/C=C/c3ccc4n[nH]nc4c3)cn2)cc1)C1CCCCC1.
What is the InChIKey of 5-[(E)-2-(2H-benzotriazol-5-yl)ethenyl]-N-(4-cyclohexylsulfonylphenyl)pyrimidin-2-amine?
The InChIKey is CZSWWSSHHCUWBV-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H24N6O2S/c31-33(32,20-4-2-1-3-5-20)21-11-9-19(10-12-21)27-24-25-15-18(16-26-24)7-6-17-8-13-22-23(14-17)29-30-28-22/h6-16,20H,1-5H2,(H,25,26,27)(H,28,29,30)/b7-6+.
What are the key properties of 5-[(E)-2-(2H-benzotriazol-5-yl)ethenyl]-N-(4-cyclohexylsulfonylphenyl)pyrimidin-2-amine?
5-[(E)-2-(2H-benzotriazol-5-yl)ethenyl]-N-(4-cyclohexylsulfonylphenyl)pyrimidin-2-amine has a molecular weight of 460.56 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(2H-benzotriazol-5-yl)ethenyl]-N-(4-cyclohexylsulfonylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 58901881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).