[(3S)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3,6-dihydro-2H-pyran-4-carboxylate

C17H23N3O3 — CID 99785004

IUPAC[(3S)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3,6-dihydro-2H-pyran-4-carboxylate
SMILESCc1cc(N2CCC[C@H](OC(=O)C3=CCOCC3)C2)nc(C)n1
InChIInChI=1S/C17H23N3O3/c1-12-10-16(19-13(2)18-12)20-7-3-4-15(11-20)23-17(21)14-5-8-22-9-6-14/h5,10,15H,3-4,6-9,11H2,1-2H3/t15-/m0/s1
InChIKeySAYAMAXXGVLYRV-HNNXBMFYSA-N
MW317.39 g/mol
LogP1.95
Rot. Bonds3

About [(3S)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3,6-dihydro-2H-pyran-4-carboxylate

[(3S)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3,6-dihydro-2H-pyran-4-carboxylate (PubChem CID 99785004) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is [(3S)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3,6-dihydro-2H-pyran-4-carboxylate.

Molecular Properties

Compound Name[(3S)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3,6-dihydro-2H-pyran-4-carboxylate
PubChem CID99785004
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name[(3S)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3,6-dihydro-2H-pyran-4-carboxylate
SMILESCc1cc(N2CCC[C@H](OC(=O)C3=CCOCC3)C2)nc(C)n1
InChIInChI=1S/C17H23N3O3/c1-12-10-16(19-13(2)18-12)20-7-3-4-15(11-20)23-17(21)14-5-8-22-9-6-14/h5,10,15H,3-4,6-9,11H2,1-2H3/t15-/m0/s1
InChIKeySAYAMAXXGVLYRV-HNNXBMFYSA-N
XLogP1.95
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl]ethanone
CID 63846335
[(3R)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3-(1-methylpyrazol-4-yl)propanoate
CID 95174688
2,4-dimethyl-6-[3-(5-methylpyrimidin-2-yl)oxypiperidin-1-yl]pyrimidine
CID 172899637
1-(2,6-dimethylpyrimidin-4-yl)-N-methylpiperidin-3-amine
CID 62547071
4-[3-(2-chloroethyl)piperidin-1-yl]-2,6-dimethylpyrimidine
CID 55185138
4-[3-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidine-2-carboxylic acid
CID 142721409
[2-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 75538840
1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl]-N-methylethanamine
CID 63852838
2-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,3-thiazole
CID 133328206
2-methyl-6-(3-propoxypiperidin-1-yl)pyrimidin-4-amine
CID 80806981
N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl]-1-methylpyrazole-4-carboxamide
CID 171993320
1-(6-chloro-2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 121204774

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3,6-dihydro-2H-pyran-4-carboxylate?
The IUPAC name of [(3S)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3,6-dihydro-2H-pyran-4-carboxylate (CID 99785004) is [(3S)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3,6-dihydro-2H-pyran-4-carboxylate.
What is the SMILES notation for [(3S)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3,6-dihydro-2H-pyran-4-carboxylate?
The canonical SMILES for [(3S)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3,6-dihydro-2H-pyran-4-carboxylate is Cc1cc(N2CCC[C@H](OC(=O)C3=CCOCC3)C2)nc(C)n1.
What is the InChIKey of [(3S)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3,6-dihydro-2H-pyran-4-carboxylate?
The InChIKey is SAYAMAXXGVLYRV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-12-10-16(19-13(2)18-12)20-7-3-4-15(11-20)23-17(21)14-5-8-22-9-6-14/h5,10,15H,3-4,6-9,11H2,1-2H3/t15-/m0/s1.
What are the key properties of [(3S)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3,6-dihydro-2H-pyran-4-carboxylate?
[(3S)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3,6-dihydro-2H-pyran-4-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3,6-dihydro-2H-pyran-4-carboxylate is sourced from PubChem (CID 99785004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).