3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-propylsulfonylprop-2-enenitrile

C11H13ClN4O2S — CID 3774551

IUPAC3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-propylsulfonylprop-2-enenitrile
SMILESCCCS(=O)(=O)C(C#N)=CNc1nc(C)cc(Cl)n1
InChIInChI=1S/C11H13ClN4O2S/c1-3-4-19(17,18)9(6-13)7-14-11-15-8(2)5-10(12)16-11/h5,7H,3-4H2,1-2H3,(H,14,15,16)
InChIKeyMGNHQAIXJGKVKL-UHFFFAOYSA-N
MW300.77 g/mol
LogP2.04
Rot. Bonds5

About 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-propylsulfonylprop-2-enenitrile

3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-propylsulfonylprop-2-enenitrile (PubChem CID 3774551) has the molecular formula C11H13ClN4O2S and a molecular weight of 300.77 g/mol. Its IUPAC name is 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-propylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-propylsulfonylprop-2-enenitrile
PubChem CID3774551
Molecular FormulaC11H13ClN4O2S
Molecular Weight300.77 g/mol
Exact Mass300.04
IUPAC Name3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-propylsulfonylprop-2-enenitrile
SMILESCCCS(=O)(=O)C(C#N)=CNc1nc(C)cc(Cl)n1
InChIInChI=1S/C11H13ClN4O2S/c1-3-4-19(17,18)9(6-13)7-14-11-15-8(2)5-10(12)16-11/h5,7H,3-4H2,1-2H3,(H,14,15,16)
InChIKeyMGNHQAIXJGKVKL-UHFFFAOYSA-N
XLogP2.04
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 52.04
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 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-propylsulfonylprop-2-enenitrile?
The IUPAC name of 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-propylsulfonylprop-2-enenitrile (CID 3774551) is 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-propylsulfonylprop-2-enenitrile.
What is the SMILES notation for 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-propylsulfonylprop-2-enenitrile?
The canonical SMILES for 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-propylsulfonylprop-2-enenitrile is CCCS(=O)(=O)C(C#N)=CNc1nc(C)cc(Cl)n1.
What is the InChIKey of 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-propylsulfonylprop-2-enenitrile?
The InChIKey is MGNHQAIXJGKVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2S/c1-3-4-19(17,18)9(6-13)7-14-11-15-8(2)5-10(12)16-11/h5,7H,3-4H2,1-2H3,(H,14,15,16).
What are the key properties of 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-propylsulfonylprop-2-enenitrile?
3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-propylsulfonylprop-2-enenitrile has a molecular weight of 300.77 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-propylsulfonylprop-2-enenitrile is sourced from PubChem (CID 3774551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).