(3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxylate

C12H16N3O2- — CID 7224031

IUPAC(3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxylate
SMILESCc1cc(C)nc(N2CCC[C@H](C(=O)[O-])C2)n1
InChIInChI=1S/C12H17N3O2/c1-8-6-9(2)14-12(13-8)15-5-3-4-10(7-15)11(16)17/h6,10H,3-5,7H2,1-2H3,(H,16,17)/p-1/t10-/m0/s1
InChIKeyYCSSRSNBRMYUKP-JTQLQIEISA-M
MW234.28 g/mol
LogP0.06
Rot. Bonds2

About (3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxylate

(3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxylate (PubChem CID 7224031) has the molecular formula C12H16N3O2- and a molecular weight of 234.28 g/mol. Its IUPAC name is (3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Name(3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxylate
PubChem CID7224031
Molecular FormulaC12H16N3O2-
Molecular Weight234.28 g/mol
Exact Mass234.12
IUPAC Name(3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxylate
SMILESCc1cc(C)nc(N2CCC[C@H](C(=O)[O-])C2)n1
InChIInChI=1S/C12H17N3O2/c1-8-6-9(2)14-12(13-8)15-5-3-4-10(7-15)11(16)17/h6,10H,3-5,7H2,1-2H3,(H,16,17)/p-1/t10-/m0/s1
InChIKeyYCSSRSNBRMYUKP-JTQLQIEISA-M
XLogP0.06
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxylate?
The IUPAC name of (3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxylate (CID 7224031) is (3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxylate.
What is the SMILES notation for (3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxylate?
The canonical SMILES for (3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxylate is Cc1cc(C)nc(N2CCC[C@H](C(=O)[O-])C2)n1.
What is the InChIKey of (3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxylate?
The InChIKey is YCSSRSNBRMYUKP-JTQLQIEISA-M. The full InChI is InChI=1S/C12H17N3O2/c1-8-6-9(2)14-12(13-8)15-5-3-4-10(7-15)11(16)17/h6,10H,3-5,7H2,1-2H3,(H,16,17)/p-1/t10-/m0/s1.
What are the key properties of (3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxylate?
(3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxylate has a molecular weight of 234.28 g/mol, XLogP of 0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxylate is sourced from PubChem (CID 7224031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).