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

C10H13N3O3S — CID 177249350

IUPACN-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
SMILESC[C@@H](/C=C/S(C)(=O)=O)NC(=O)c1cncnc1
InChIInChI=1S/C10H13N3O3S/c1-8(3-4-17(2,15)16)13-10(14)9-5-11-7-12-6-9/h3-8H,1-2H3,(H,13,14)/b4-3+/t8-/m0/s1
InChIKeyOXEVZQATLYHASA-RTMURIBGSA-N
MW255.30 g/mol
LogP0.15
Rot. Bonds4

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

N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide (PubChem CID 177249350) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
PubChem CID177249350
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC NameN-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
SMILESC[C@@H](/C=C/S(C)(=O)=O)NC(=O)c1cncnc1
InChIInChI=1S/C10H13N3O3S/c1-8(3-4-17(2,15)16)13-10(14)9-5-11-7-12-6-9/h3-8H,1-2H3,(H,13,14)/b4-3+/t8-/m0/s1
InChIKeyOXEVZQATLYHASA-RTMURIBGSA-N
XLogP0.15
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide (CID 177249350) is N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide is C[C@@H](/C=C/S(C)(=O)=O)NC(=O)c1cncnc1.
What is the InChIKey of N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
The InChIKey is OXEVZQATLYHASA-RTMURIBGSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-8(3-4-17(2,15)16)13-10(14)9-5-11-7-12-6-9/h3-8H,1-2H3,(H,13,14)/b4-3+/t8-/m0/s1.
What are the key properties of N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide has a molecular weight of 255.30 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 177249350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).