4-[(3S)-3-methoxypiperidin-1-yl]-2-propan-2-ylpyrimidine

C13H21N3O — CID 164632090

IUPAC4-[(3S)-3-methoxypiperidin-1-yl]-2-propan-2-ylpyrimidine
SMILESCO[C@H]1CCCN(c2ccnc(C(C)C)n2)C1
InChIInChI=1S/C13H21N3O/c1-10(2)13-14-7-6-12(15-13)16-8-4-5-11(9-16)17-3/h6-7,10-11H,4-5,8-9H2,1-3H3/t11-/m0/s1
InChIKeyOJHHWUNFLMQYAJ-NSHDSACASA-N
MW235.33 g/mol
LogP2.22
Rot. Bonds3

About 4-[(3S)-3-methoxypiperidin-1-yl]-2-propan-2-ylpyrimidine

4-[(3S)-3-methoxypiperidin-1-yl]-2-propan-2-ylpyrimidine (PubChem CID 164632090) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-[(3S)-3-methoxypiperidin-1-yl]-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-[(3S)-3-methoxypiperidin-1-yl]-2-propan-2-ylpyrimidine
PubChem CID164632090
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name4-[(3S)-3-methoxypiperidin-1-yl]-2-propan-2-ylpyrimidine
SMILESCO[C@H]1CCCN(c2ccnc(C(C)C)n2)C1
InChIInChI=1S/C13H21N3O/c1-10(2)13-14-7-6-12(15-13)16-8-4-5-11(9-16)17-3/h6-7,10-11H,4-5,8-9H2,1-3H3/t11-/m0/s1
InChIKeyOJHHWUNFLMQYAJ-NSHDSACASA-N
XLogP2.22
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-methoxypiperidin-1-yl]-2-propan-2-ylpyrimidine?
The IUPAC name of 4-[(3S)-3-methoxypiperidin-1-yl]-2-propan-2-ylpyrimidine (CID 164632090) is 4-[(3S)-3-methoxypiperidin-1-yl]-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-[(3S)-3-methoxypiperidin-1-yl]-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-[(3S)-3-methoxypiperidin-1-yl]-2-propan-2-ylpyrimidine is CO[C@H]1CCCN(c2ccnc(C(C)C)n2)C1.
What is the InChIKey of 4-[(3S)-3-methoxypiperidin-1-yl]-2-propan-2-ylpyrimidine?
The InChIKey is OJHHWUNFLMQYAJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O/c1-10(2)13-14-7-6-12(15-13)16-8-4-5-11(9-16)17-3/h6-7,10-11H,4-5,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of 4-[(3S)-3-methoxypiperidin-1-yl]-2-propan-2-ylpyrimidine?
4-[(3S)-3-methoxypiperidin-1-yl]-2-propan-2-ylpyrimidine has a molecular weight of 235.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-methoxypiperidin-1-yl]-2-propan-2-ylpyrimidine is sourced from PubChem (CID 164632090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).