(2-chloroquinolin-3-yl)methyl (2S)-1-pyrimidin-2-ylpiperidine-2-carboxylate

C20H19ClN4O2 — CID 38485175

IUPAC(2-chloroquinolin-3-yl)methyl (2S)-1-pyrimidin-2-ylpiperidine-2-carboxylate
SMILESO=C(OCc1cc2ccccc2nc1Cl)[C@@H]1CCCCN1c1ncccn1
InChIInChI=1S/C20H19ClN4O2/c21-18-15(12-14-6-1-2-7-16(14)24-18)13-27-19(26)17-8-3-4-11-25(17)20-22-9-5-10-23-20/h1-2,5-7,9-10,12,17H,3-4,8,11,13H2/t17-/m0/s1
InChIKeyCKFXDCHFNCNXIJ-KRWDZBQOSA-N
MW382.85 g/mol
LogP3.78
Rot. Bonds4

About (2-chloroquinolin-3-yl)methyl (2S)-1-pyrimidin-2-ylpiperidine-2-carboxylate

(2-chloroquinolin-3-yl)methyl (2S)-1-pyrimidin-2-ylpiperidine-2-carboxylate (PubChem CID 38485175) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is (2-chloroquinolin-3-yl)methyl (2S)-1-pyrimidin-2-ylpiperidine-2-carboxylate.

Molecular Properties

Compound Name(2-chloroquinolin-3-yl)methyl (2S)-1-pyrimidin-2-ylpiperidine-2-carboxylate
PubChem CID38485175
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Name(2-chloroquinolin-3-yl)methyl (2S)-1-pyrimidin-2-ylpiperidine-2-carboxylate
SMILESO=C(OCc1cc2ccccc2nc1Cl)[C@@H]1CCCCN1c1ncccn1
InChIInChI=1S/C20H19ClN4O2/c21-18-15(12-14-6-1-2-7-16(14)24-18)13-27-19(26)17-8-3-4-11-25(17)20-22-9-5-10-23-20/h1-2,5-7,9-10,12,17H,3-4,8,11,13H2/t17-/m0/s1
InChIKeyCKFXDCHFNCNXIJ-KRWDZBQOSA-N
XLogP3.78
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloroquinolin-3-yl)methyl (2S)-1-pyrimidin-2-ylpiperidine-2-carboxylate?
The IUPAC name of (2-chloroquinolin-3-yl)methyl (2S)-1-pyrimidin-2-ylpiperidine-2-carboxylate (CID 38485175) is (2-chloroquinolin-3-yl)methyl (2S)-1-pyrimidin-2-ylpiperidine-2-carboxylate.
What is the SMILES notation for (2-chloroquinolin-3-yl)methyl (2S)-1-pyrimidin-2-ylpiperidine-2-carboxylate?
The canonical SMILES for (2-chloroquinolin-3-yl)methyl (2S)-1-pyrimidin-2-ylpiperidine-2-carboxylate is O=C(OCc1cc2ccccc2nc1Cl)[C@@H]1CCCCN1c1ncccn1.
What is the InChIKey of (2-chloroquinolin-3-yl)methyl (2S)-1-pyrimidin-2-ylpiperidine-2-carboxylate?
The InChIKey is CKFXDCHFNCNXIJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c21-18-15(12-14-6-1-2-7-16(14)24-18)13-27-19(26)17-8-3-4-11-25(17)20-22-9-5-10-23-20/h1-2,5-7,9-10,12,17H,3-4,8,11,13H2/t17-/m0/s1.
What are the key properties of (2-chloroquinolin-3-yl)methyl (2S)-1-pyrimidin-2-ylpiperidine-2-carboxylate?
(2-chloroquinolin-3-yl)methyl (2S)-1-pyrimidin-2-ylpiperidine-2-carboxylate has a molecular weight of 382.85 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroquinolin-3-yl)methyl (2S)-1-pyrimidin-2-ylpiperidine-2-carboxylate is sourced from PubChem (CID 38485175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).