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

C8H8N4O2S — CID 2819491

IUPAC(E)-2-methylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile
SMILESCS(=O)(=O)/C(C#N)=C/Nc1ncccn1
InChIInChI=1S/C8H8N4O2S/c1-15(13,14)7(5-9)6-12-8-10-3-2-4-11-8/h2-4,6H,1H3,(H,10,11,12)/b7-6+
InChIKeyMXAWSOZGPZZFNY-VOTSOKGWSA-N
MW224.25 g/mol
LogP0.30
Rot. Bonds3

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

(E)-2-methylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile (PubChem CID 2819491) has the molecular formula C8H8N4O2S and a molecular weight of 224.25 g/mol. Its IUPAC name is (E)-2-methylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-methylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile
PubChem CID2819491
Molecular FormulaC8H8N4O2S
Molecular Weight224.25 g/mol
Exact Mass224.04
IUPAC Name(E)-2-methylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile
SMILESCS(=O)(=O)/C(C#N)=C/Nc1ncccn1
InChIInChI=1S/C8H8N4O2S/c1-15(13,14)7(5-9)6-12-8-10-3-2-4-11-8/h2-4,6H,1H3,(H,10,11,12)/b7-6+
InChIKeyMXAWSOZGPZZFNY-VOTSOKGWSA-N
XLogP0.30
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 50.30
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-methylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile?
The IUPAC name of (E)-2-methylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile (CID 2819491) is (E)-2-methylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-methylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile?
The canonical SMILES for (E)-2-methylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile is CS(=O)(=O)/C(C#N)=C/Nc1ncccn1.
What is the InChIKey of (E)-2-methylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile?
The InChIKey is MXAWSOZGPZZFNY-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H8N4O2S/c1-15(13,14)7(5-9)6-12-8-10-3-2-4-11-8/h2-4,6H,1H3,(H,10,11,12)/b7-6+.
What are the key properties of (E)-2-methylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile?
(E)-2-methylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile has a molecular weight of 224.25 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylsulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile is sourced from PubChem (CID 2819491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).