4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-2-propan-2-ylpyrimidine

C13H21N3O2 — CID 136581186

IUPAC4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-2-propan-2-ylpyrimidine
SMILESCO[C@H]1CN(c2ccnc(C(C)C)n2)C[C@H]1OC
InChIInChI=1S/C13H21N3O2/c1-9(2)13-14-6-5-12(15-13)16-7-10(17-3)11(8-16)18-4/h5-6,9-11H,7-8H2,1-4H3/t10-,11+
InChIKeyUXYMLIVLMHMGBQ-PHIMTYICSA-N
MW251.33 g/mol
LogP1.45
Rot. Bonds4

About 4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-2-propan-2-ylpyrimidine

4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-2-propan-2-ylpyrimidine (PubChem CID 136581186) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-2-propan-2-ylpyrimidine
PubChem CID136581186
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-2-propan-2-ylpyrimidine
SMILESCO[C@H]1CN(c2ccnc(C(C)C)n2)C[C@H]1OC
InChIInChI=1S/C13H21N3O2/c1-9(2)13-14-6-5-12(15-13)16-7-10(17-3)11(8-16)18-4/h5-6,9-11H,7-8H2,1-4H3/t10-,11+
InChIKeyUXYMLIVLMHMGBQ-PHIMTYICSA-N
XLogP1.45
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-2-propan-2-ylpyrimidine?
The IUPAC name of 4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-2-propan-2-ylpyrimidine (CID 136581186) is 4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-2-propan-2-ylpyrimidine is CO[C@H]1CN(c2ccnc(C(C)C)n2)C[C@H]1OC.
What is the InChIKey of 4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-2-propan-2-ylpyrimidine?
The InChIKey is UXYMLIVLMHMGBQ-PHIMTYICSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(2)13-14-6-5-12(15-13)16-7-10(17-3)11(8-16)18-4/h5-6,9-11H,7-8H2,1-4H3/t10-,11+.
What are the key properties of 4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-2-propan-2-ylpyrimidine?
4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-2-propan-2-ylpyrimidine has a molecular weight of 251.33 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-2-propan-2-ylpyrimidine is sourced from PubChem (CID 136581186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).