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

C23H29N3O4S — CID 170718097

IUPAC2-tert-butyl-N-[(E,1S)-1-cyclobutyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide
SMILESCC(C)(C)c1ncc(C(=O)N[C@H](/C=C/S(C)(=O)=O)C2CCC2)c(Oc2ccccc2)n1
InChIInChI=1S/C23H29N3O4S/c1-23(2,3)22-24-15-18(21(26-22)30-17-11-6-5-7-12-17)20(27)25-19(16-9-8-10-16)13-14-31(4,28)29/h5-7,11-16,19H,8-10H2,1-4H3,(H,25,27)/b14-13+/t19-/m1/s1
InChIKeyCJORLHNMJOBHQV-JKIKYLSZSA-N
MW443.57 g/mol
LogP4.02
Rot. Bonds7

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

2-tert-butyl-N-[(E,1S)-1-cyclobutyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide (PubChem CID 170718097) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-tert-butyl-N-[(E,1S)-1-cyclobutyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[(E,1S)-1-cyclobutyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide
PubChem CID170718097
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name2-tert-butyl-N-[(E,1S)-1-cyclobutyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide
SMILESCC(C)(C)c1ncc(C(=O)N[C@H](/C=C/S(C)(=O)=O)C2CCC2)c(Oc2ccccc2)n1
InChIInChI=1S/C23H29N3O4S/c1-23(2,3)22-24-15-18(21(26-22)30-17-11-6-5-7-12-17)20(27)25-19(16-9-8-10-16)13-14-31(4,28)29/h5-7,11-16,19H,8-10H2,1-4H3,(H,25,27)/b14-13+/t19-/m1/s1
InChIKeyCJORLHNMJOBHQV-JKIKYLSZSA-N
XLogP4.02
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.02
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,1S)-1-cyclobutyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[(E,1S)-1-cyclobutyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide (CID 170718097) is 2-tert-butyl-N-[(E,1S)-1-cyclobutyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[(E,1S)-1-cyclobutyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[(E,1S)-1-cyclobutyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide is CC(C)(C)c1ncc(C(=O)N[C@H](/C=C/S(C)(=O)=O)C2CCC2)c(Oc2ccccc2)n1.
What is the InChIKey of 2-tert-butyl-N-[(E,1S)-1-cyclobutyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide?
The InChIKey is CJORLHNMJOBHQV-JKIKYLSZSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-23(2,3)22-24-15-18(21(26-22)30-17-11-6-5-7-12-17)20(27)25-19(16-9-8-10-16)13-14-31(4,28)29/h5-7,11-16,19H,8-10H2,1-4H3,(H,25,27)/b14-13+/t19-/m1/s1.
What are the key properties of 2-tert-butyl-N-[(E,1S)-1-cyclobutyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide?
2-tert-butyl-N-[(E,1S)-1-cyclobutyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 4.02, 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,1S)-1-cyclobutyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide is sourced from PubChem (CID 170718097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).