2-cyclopropyl-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide

C13H17N3O3S — CID 177249351

IUPAC2-cyclopropyl-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
SMILESC[C@@H](/C=C/S(C)(=O)=O)NC(=O)c1cnc(C2CC2)nc1
InChIInChI=1S/C13H17N3O3S/c1-9(5-6-20(2,18)19)16-13(17)11-7-14-12(15-8-11)10-3-4-10/h5-10H,3-4H2,1-2H3,(H,16,17)/b6-5+/t9-/m0/s1
InChIKeyIMLJGJDZSCGZEC-CYNONHLPSA-N
MW295.36 g/mol
LogP1.03
Rot. Bonds5

About 2-cyclopropyl-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide

2-cyclopropyl-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide (PubChem CID 177249351) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
PubChem CID177249351
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-cyclopropyl-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
SMILESC[C@@H](/C=C/S(C)(=O)=O)NC(=O)c1cnc(C2CC2)nc1
InChIInChI=1S/C13H17N3O3S/c1-9(5-6-20(2,18)19)16-13(17)11-7-14-12(15-8-11)10-3-4-10/h5-10H,3-4H2,1-2H3,(H,16,17)/b6-5+/t9-/m0/s1
InChIKeyIMLJGJDZSCGZEC-CYNONHLPSA-N
XLogP1.03
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide (CID 177249351) is 2-cyclopropyl-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide is C[C@@H](/C=C/S(C)(=O)=O)NC(=O)c1cnc(C2CC2)nc1.
What is the InChIKey of 2-cyclopropyl-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
The InChIKey is IMLJGJDZSCGZEC-CYNONHLPSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-9(5-6-20(2,18)19)16-13(17)11-7-14-12(15-8-11)10-3-4-10/h5-10H,3-4H2,1-2H3,(H,16,17)/b6-5+/t9-/m0/s1.
What are the key properties of 2-cyclopropyl-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
2-cyclopropyl-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide has a molecular weight of 295.36 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 177249351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).