2-tert-butyl-N-[(E)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide

C22H27N3O4S — CID 174196378

IUPAC2-tert-butyl-N-[(E)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide
SMILESCC(C)(C)c1ncc(C(=O)NC(/C=C/S(C)(=O)=O)C2CC2)c(Oc2ccccc2)n1
InChIInChI=1S/C22H27N3O4S/c1-22(2,3)21-23-14-17(20(25-21)29-16-8-6-5-7-9-16)19(26)24-18(15-10-11-15)12-13-30(4,27)28/h5-9,12-15,18H,10-11H2,1-4H3,(H,24,26)/b13-12+
InChIKeyWMFIPLDLOCZMGX-OUKQBFOZSA-N
MW429.54 g/mol
LogP3.63
Rot. Bonds7

About 2-tert-butyl-N-[(E)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide

2-tert-butyl-N-[(E)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide (PubChem CID 174196378) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-tert-butyl-N-[(E)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[(E)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide
PubChem CID174196378
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name2-tert-butyl-N-[(E)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide
SMILESCC(C)(C)c1ncc(C(=O)NC(/C=C/S(C)(=O)=O)C2CC2)c(Oc2ccccc2)n1
InChIInChI=1S/C22H27N3O4S/c1-22(2,3)21-23-14-17(20(25-21)29-16-8-6-5-7-9-16)19(26)24-18(15-10-11-15)12-13-30(4,27)28/h5-9,12-15,18H,10-11H2,1-4H3,(H,24,26)/b13-12+
InChIKeyWMFIPLDLOCZMGX-OUKQBFOZSA-N
XLogP3.63
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[(E)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[(E)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide (CID 174196378) is 2-tert-butyl-N-[(E)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[(E)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[(E)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide is CC(C)(C)c1ncc(C(=O)NC(/C=C/S(C)(=O)=O)C2CC2)c(Oc2ccccc2)n1.
What is the InChIKey of 2-tert-butyl-N-[(E)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide?
The InChIKey is WMFIPLDLOCZMGX-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-22(2,3)21-23-14-17(20(25-21)29-16-8-6-5-7-9-16)19(26)24-18(15-10-11-15)12-13-30(4,27)28/h5-9,12-15,18H,10-11H2,1-4H3,(H,24,26)/b13-12+.
What are the key properties of 2-tert-butyl-N-[(E)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide?
2-tert-butyl-N-[(E)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide has a molecular weight of 429.54 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[(E)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide is sourced from PubChem (CID 174196378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).