2-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide

C9H11N3O3S — CID 171458833

IUPAC2-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide
SMILESCS(=O)(=O)/C=C/Cc1ncc(C(N)=O)cn1
InChIInChI=1S/C9H11N3O3S/c1-16(14,15)4-2-3-8-11-5-7(6-12-8)9(10)13/h2,4-6H,3H2,1H3,(H2,10,13)/b4-2+
InChIKeyVCUVIKLWGQFMKM-DUXPYHPUSA-N
MW241.27 g/mol
LogP-0.32
Rot. Bonds4

About 2-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide

2-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide (PubChem CID 171458833) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is 2-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide
PubChem CID171458833
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Name2-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide
SMILESCS(=O)(=O)/C=C/Cc1ncc(C(N)=O)cn1
InChIInChI=1S/C9H11N3O3S/c1-16(14,15)4-2-3-8-11-5-7(6-12-8)9(10)13/h2,4-6H,3H2,1H3,(H2,10,13)/b4-2+
InChIKeyVCUVIKLWGQFMKM-DUXPYHPUSA-N
XLogP-0.32
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide (CID 171458833) is 2-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide is CS(=O)(=O)/C=C/Cc1ncc(C(N)=O)cn1.
What is the InChIKey of 2-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide?
The InChIKey is VCUVIKLWGQFMKM-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H11N3O3S/c1-16(14,15)4-2-3-8-11-5-7(6-12-8)9(10)13/h2,4-6H,3H2,1H3,(H2,10,13)/b4-2+.
What are the key properties of 2-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide?
2-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide has a molecular weight of 241.27 g/mol, XLogP of -0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 171458833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).