2-[(3R,4S)-4-hydroxy-1-(5-phenoxypyrimidin-2-yl)pyrrolidin-3-yl]-N,N-dimethylacetamide

C18H22N4O3 — CID 146113163

IUPAC2-[(3R,4S)-4-hydroxy-1-(5-phenoxypyrimidin-2-yl)pyrrolidin-3-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@@H]1CN(c2ncc(Oc3ccccc3)cn2)C[C@H]1O
InChIInChI=1S/C18H22N4O3/c1-21(2)17(24)8-13-11-22(12-16(13)23)18-19-9-15(10-20-18)25-14-6-4-3-5-7-14/h3-7,9-10,13,16,23H,8,11-12H2,1-2H3/t13-,16-/m1/s1
InChIKeyVTRNJENUZSORPA-CZUORRHYSA-N
MW342.40 g/mol
LogP1.54
Rot. Bonds5

About 2-[(3R,4S)-4-hydroxy-1-(5-phenoxypyrimidin-2-yl)pyrrolidin-3-yl]-N,N-dimethylacetamide

2-[(3R,4S)-4-hydroxy-1-(5-phenoxypyrimidin-2-yl)pyrrolidin-3-yl]-N,N-dimethylacetamide (PubChem CID 146113163) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[(3R,4S)-4-hydroxy-1-(5-phenoxypyrimidin-2-yl)pyrrolidin-3-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3R,4S)-4-hydroxy-1-(5-phenoxypyrimidin-2-yl)pyrrolidin-3-yl]-N,N-dimethylacetamide
PubChem CID146113163
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2-[(3R,4S)-4-hydroxy-1-(5-phenoxypyrimidin-2-yl)pyrrolidin-3-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@@H]1CN(c2ncc(Oc3ccccc3)cn2)C[C@H]1O
InChIInChI=1S/C18H22N4O3/c1-21(2)17(24)8-13-11-22(12-16(13)23)18-19-9-15(10-20-18)25-14-6-4-3-5-7-14/h3-7,9-10,13,16,23H,8,11-12H2,1-2H3/t13-,16-/m1/s1
InChIKeyVTRNJENUZSORPA-CZUORRHYSA-N
XLogP1.54
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-hydroxy-1-(5-phenoxypyrimidin-2-yl)pyrrolidin-3-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3R,4S)-4-hydroxy-1-(5-phenoxypyrimidin-2-yl)pyrrolidin-3-yl]-N,N-dimethylacetamide (CID 146113163) is 2-[(3R,4S)-4-hydroxy-1-(5-phenoxypyrimidin-2-yl)pyrrolidin-3-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3R,4S)-4-hydroxy-1-(5-phenoxypyrimidin-2-yl)pyrrolidin-3-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3R,4S)-4-hydroxy-1-(5-phenoxypyrimidin-2-yl)pyrrolidin-3-yl]-N,N-dimethylacetamide is CN(C)C(=O)C[C@@H]1CN(c2ncc(Oc3ccccc3)cn2)C[C@H]1O.
What is the InChIKey of 2-[(3R,4S)-4-hydroxy-1-(5-phenoxypyrimidin-2-yl)pyrrolidin-3-yl]-N,N-dimethylacetamide?
The InChIKey is VTRNJENUZSORPA-CZUORRHYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-21(2)17(24)8-13-11-22(12-16(13)23)18-19-9-15(10-20-18)25-14-6-4-3-5-7-14/h3-7,9-10,13,16,23H,8,11-12H2,1-2H3/t13-,16-/m1/s1.
What are the key properties of 2-[(3R,4S)-4-hydroxy-1-(5-phenoxypyrimidin-2-yl)pyrrolidin-3-yl]-N,N-dimethylacetamide?
2-[(3R,4S)-4-hydroxy-1-(5-phenoxypyrimidin-2-yl)pyrrolidin-3-yl]-N,N-dimethylacetamide has a molecular weight of 342.40 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-hydroxy-1-(5-phenoxypyrimidin-2-yl)pyrrolidin-3-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 146113163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).