[(3S)-3-(dimethylamino)piperidin-1-yl]-(2-methylpyrimidin-4-yl)methanone

C13H20N4O — CID 95143975

IUPAC[(3S)-3-(dimethylamino)piperidin-1-yl]-(2-methylpyrimidin-4-yl)methanone
SMILESCc1nccc(C(=O)N2CCC[C@H](N(C)C)C2)n1
InChIInChI=1S/C13H20N4O/c1-10-14-7-6-12(15-10)13(18)17-8-4-5-11(9-17)16(2)3/h6-7,11H,4-5,8-9H2,1-3H3/t11-/m0/s1
InChIKeyLJZHLUAKPBIZEC-NSHDSACASA-N
MW248.33 g/mol
LogP0.95
Rot. Bonds2

About [(3S)-3-(dimethylamino)piperidin-1-yl]-(2-methylpyrimidin-4-yl)methanone

[(3S)-3-(dimethylamino)piperidin-1-yl]-(2-methylpyrimidin-4-yl)methanone (PubChem CID 95143975) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is [(3S)-3-(dimethylamino)piperidin-1-yl]-(2-methylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(dimethylamino)piperidin-1-yl]-(2-methylpyrimidin-4-yl)methanone
PubChem CID95143975
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name[(3S)-3-(dimethylamino)piperidin-1-yl]-(2-methylpyrimidin-4-yl)methanone
SMILESCc1nccc(C(=O)N2CCC[C@H](N(C)C)C2)n1
InChIInChI=1S/C13H20N4O/c1-10-14-7-6-12(15-10)13(18)17-8-4-5-11(9-17)16(2)3/h6-7,11H,4-5,8-9H2,1-3H3/t11-/m0/s1
InChIKeyLJZHLUAKPBIZEC-NSHDSACASA-N
XLogP0.95
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 63091284
(2-methylpyrimidin-4-yl)-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95768636
(2-bromo-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 103752700
[3-(dimethylamino)piperidin-1-yl]-[5-(methylamino)-2-pyridinyl]methanone
CID 104641657
(3-aminoazetidin-1-yl)-(2-methylpyrimidin-4-yl)methanone
CID 130925967
1-[4-(2-methylpyrimidine-4-carbonyl)piperazin-1-yl]ethanone
CID 47255982
(2-methylpyrimidin-4-yl)-[(3R)-3-(quinolin-4-ylmethyl)piperidin-1-yl]methanone
CID 124961035
[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-pyrimidin-4-ylmethanone
CID 110114980
[3-(dimethylamino)piperidin-1-yl]-[3-fluoro-2-(methylamino)-4-pyridinyl]methanone
CID 105386748
[(4R)-4-(dimethylamino)azepan-1-yl]-pyridin-2-ylmethanone
CID 95710719
(6-bromo-2-pyridinyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 103916821
(4-chloro-3-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 81233181

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(dimethylamino)piperidin-1-yl]-(2-methylpyrimidin-4-yl)methanone?
The IUPAC name of [(3S)-3-(dimethylamino)piperidin-1-yl]-(2-methylpyrimidin-4-yl)methanone (CID 95143975) is [(3S)-3-(dimethylamino)piperidin-1-yl]-(2-methylpyrimidin-4-yl)methanone.
What is the SMILES notation for [(3S)-3-(dimethylamino)piperidin-1-yl]-(2-methylpyrimidin-4-yl)methanone?
The canonical SMILES for [(3S)-3-(dimethylamino)piperidin-1-yl]-(2-methylpyrimidin-4-yl)methanone is Cc1nccc(C(=O)N2CCC[C@H](N(C)C)C2)n1.
What is the InChIKey of [(3S)-3-(dimethylamino)piperidin-1-yl]-(2-methylpyrimidin-4-yl)methanone?
The InChIKey is LJZHLUAKPBIZEC-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N4O/c1-10-14-7-6-12(15-10)13(18)17-8-4-5-11(9-17)16(2)3/h6-7,11H,4-5,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of [(3S)-3-(dimethylamino)piperidin-1-yl]-(2-methylpyrimidin-4-yl)methanone?
[(3S)-3-(dimethylamino)piperidin-1-yl]-(2-methylpyrimidin-4-yl)methanone has a molecular weight of 248.33 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(dimethylamino)piperidin-1-yl]-(2-methylpyrimidin-4-yl)methanone is sourced from PubChem (CID 95143975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).