(E)-2-propylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile

C10H12N4O2S — CID 2819490

IUPAC(E)-2-propylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile
SMILESCCCS(=O)(=O)/C(C#N)=C/Nc1ncccn1
InChIInChI=1S/C10H12N4O2S/c1-2-6-17(15,16)9(7-11)8-14-10-12-4-3-5-13-10/h3-5,8H,2,6H2,1H3,(H,12,13,14)/b9-8+
InChIKeyDHTYWJMSHKYMCA-CMDGGOBGSA-N
MW252.30 g/mol
LogP1.08
Rot. Bonds5

About (E)-2-propylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile

(E)-2-propylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile (PubChem CID 2819490) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is (E)-2-propylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-propylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile
PubChem CID2819490
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name(E)-2-propylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile
SMILESCCCS(=O)(=O)/C(C#N)=C/Nc1ncccn1
InChIInChI=1S/C10H12N4O2S/c1-2-6-17(15,16)9(7-11)8-14-10-12-4-3-5-13-10/h3-5,8H,2,6H2,1H3,(H,12,13,14)/b9-8+
InChIKeyDHTYWJMSHKYMCA-CMDGGOBGSA-N
XLogP1.08
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.08
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 (E)-2-propylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile?
The IUPAC name of (E)-2-propylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile (CID 2819490) is (E)-2-propylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-propylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile?
The canonical SMILES for (E)-2-propylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile is CCCS(=O)(=O)/C(C#N)=C/Nc1ncccn1.
What is the InChIKey of (E)-2-propylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile?
The InChIKey is DHTYWJMSHKYMCA-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-2-6-17(15,16)9(7-11)8-14-10-12-4-3-5-13-10/h3-5,8H,2,6H2,1H3,(H,12,13,14)/b9-8+.
What are the key properties of (E)-2-propylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile?
(E)-2-propylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile has a molecular weight of 252.30 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-propylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile is sourced from PubChem (CID 2819490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).