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

C13H19N3O3S — CID 177249353

IUPAC2-tert-butyl-N-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ncc(C(=O)NC/C=C/S(C)(=O)=O)cn1
InChIInChI=1S/C13H19N3O3S/c1-13(2,3)12-15-8-10(9-16-12)11(17)14-6-5-7-20(4,18)19/h5,7-9H,6H2,1-4H3,(H,14,17)/b7-5+
InChIKeyBGEDPKANIPOFRV-FNORWQNLSA-N
MW297.38 g/mol
LogP1.06
Rot. Bonds4

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

2-tert-butyl-N-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide (PubChem CID 177249353) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-tert-butyl-N-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide
PubChem CID177249353
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name2-tert-butyl-N-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ncc(C(=O)NC/C=C/S(C)(=O)=O)cn1
InChIInChI=1S/C13H19N3O3S/c1-13(2,3)12-15-8-10(9-16-12)11(17)14-6-5-7-20(4,18)19/h5,7-9H,6H2,1-4H3,(H,14,17)/b7-5+
InChIKeyBGEDPKANIPOFRV-FNORWQNLSA-N
XLogP1.06
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide (CID 177249353) is 2-tert-butyl-N-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide is CC(C)(C)c1ncc(C(=O)NC/C=C/S(C)(=O)=O)cn1.
What is the InChIKey of 2-tert-butyl-N-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide?
The InChIKey is BGEDPKANIPOFRV-FNORWQNLSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-13(2,3)12-15-8-10(9-16-12)11(17)14-6-5-7-20(4,18)19/h5,7-9H,6H2,1-4H3,(H,14,17)/b7-5+.
What are the key properties of 2-tert-butyl-N-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide?
2-tert-butyl-N-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide has a molecular weight of 297.38 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 177249353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).