2-tert-butyl-N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide

C16H23N3O3S — CID 177249352

IUPAC2-tert-butyl-N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ncc(C(=O)N[C@H](/C=C/S(C)(=O)=O)C2CC2)cn1
InChIInChI=1S/C16H23N3O3S/c1-16(2,3)15-17-9-12(10-18-15)14(20)19-13(11-5-6-11)7-8-23(4,21)22/h7-11,13H,5-6H2,1-4H3,(H,19,20)/b8-7+/t13-/m1/s1
InChIKeyFJZTXCNPWRAMFK-SBDDDAINSA-N
MW337.45 g/mol
LogP1.84
Rot. Bonds5

About 2-tert-butyl-N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide

2-tert-butyl-N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide (PubChem CID 177249352) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-tert-butyl-N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide
PubChem CID177249352
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name2-tert-butyl-N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ncc(C(=O)N[C@H](/C=C/S(C)(=O)=O)C2CC2)cn1
InChIInChI=1S/C16H23N3O3S/c1-16(2,3)15-17-9-12(10-18-15)14(20)19-13(11-5-6-11)7-8-23(4,21)22/h7-11,13H,5-6H2,1-4H3,(H,19,20)/b8-7+/t13-/m1/s1
InChIKeyFJZTXCNPWRAMFK-SBDDDAINSA-N
XLogP1.84
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-tert-butyl-N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide (CID 177249352) is 2-tert-butyl-N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide is CC(C)(C)c1ncc(C(=O)N[C@H](/C=C/S(C)(=O)=O)C2CC2)cn1.
What is the InChIKey of 2-tert-butyl-N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide?
The InChIKey is FJZTXCNPWRAMFK-SBDDDAINSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-16(2,3)15-17-9-12(10-18-15)14(20)19-13(11-5-6-11)7-8-23(4,21)22/h7-11,13H,5-6H2,1-4H3,(H,19,20)/b8-7+/t13-/m1/s1.
What are the key properties of 2-tert-butyl-N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide?
2-tert-butyl-N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide has a molecular weight of 337.45 g/mol, XLogP of 1.84, 5 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,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 177249352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).