2-tert-butylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile

C11H14N4O2S — CID 3734204

IUPAC2-tert-butylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile
SMILESCC(C)(C)S(=O)(=O)C(C#N)=CNc1ncccn1
InChIInChI=1S/C11H14N4O2S/c1-11(2,3)18(16,17)9(7-12)8-15-10-13-5-4-6-14-10/h4-6,8H,1-3H3,(H,13,14,15)
InChIKeyIKETXPJRBVZTRN-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.47
Rot. Bonds3

About 2-tert-butylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile

2-tert-butylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile (PubChem CID 3734204) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 2-tert-butylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile.

Molecular Properties

Compound Name2-tert-butylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile
PubChem CID3734204
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name2-tert-butylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile
SMILESCC(C)(C)S(=O)(=O)C(C#N)=CNc1ncccn1
InChIInChI=1S/C11H14N4O2S/c1-11(2,3)18(16,17)9(7-12)8-15-10-13-5-4-6-14-10/h4-6,8H,1-3H3,(H,13,14,15)
InChIKeyIKETXPJRBVZTRN-UHFFFAOYSA-N
XLogP1.47
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile?
The IUPAC name of 2-tert-butylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile (CID 3734204) is 2-tert-butylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile.
What is the SMILES notation for 2-tert-butylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile?
The canonical SMILES for 2-tert-butylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile is CC(C)(C)S(=O)(=O)C(C#N)=CNc1ncccn1.
What is the InChIKey of 2-tert-butylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile?
The InChIKey is IKETXPJRBVZTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-11(2,3)18(16,17)9(7-12)8-15-10-13-5-4-6-14-10/h4-6,8H,1-3H3,(H,13,14,15).
What are the key properties of 2-tert-butylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile?
2-tert-butylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile has a molecular weight of 266.33 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile is sourced from PubChem (CID 3734204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).