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

C10H13N3O3S — CID 171458820

IUPAC2-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
SMILESC[C@@H](/C=C/S(C)(=O)=O)c1ncc(C(N)=O)cn1
InChIInChI=1S/C10H13N3O3S/c1-7(3-4-17(2,15)16)10-12-5-8(6-13-10)9(11)14/h3-7H,1-2H3,(H2,11,14)/b4-3+/t7-/m0/s1
InChIKeyGEEQTULRGDNRHE-SDLBARTOSA-N
MW255.30 g/mol
LogP0.24
Rot. Bonds4

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

2-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide (PubChem CID 171458820) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 2-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
PubChem CID171458820
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name2-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
SMILESC[C@@H](/C=C/S(C)(=O)=O)c1ncc(C(N)=O)cn1
InChIInChI=1S/C10H13N3O3S/c1-7(3-4-17(2,15)16)10-12-5-8(6-13-10)9(11)14/h3-7H,1-2H3,(H2,11,14)/b4-3+/t7-/m0/s1
InChIKeyGEEQTULRGDNRHE-SDLBARTOSA-N
XLogP0.24
TPSA103.01 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 ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide (CID 171458820) is 2-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide is C[C@@H](/C=C/S(C)(=O)=O)c1ncc(C(N)=O)cn1.
What is the InChIKey of 2-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
The InChIKey is GEEQTULRGDNRHE-SDLBARTOSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-7(3-4-17(2,15)16)10-12-5-8(6-13-10)9(11)14/h3-7H,1-2H3,(H2,11,14)/b4-3+/t7-/m0/s1.
What are the key properties of 2-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
2-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide has a molecular weight of 255.30 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 171458820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).