(2-chloroquinolin-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate

C20H19ClN4O2 — CID 55701547

IUPAC(2-chloroquinolin-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESO=C(OCc1cc2ccccc2nc1Cl)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H19ClN4O2/c21-18-16(12-15-4-1-2-5-17(15)24-18)13-27-19(26)14-6-10-25(11-7-14)20-22-8-3-9-23-20/h1-5,8-9,12,14H,6-7,10-11,13H2
InChIKeyIPVOWCANWXDOAG-UHFFFAOYSA-N
MW382.85 g/mol
LogP3.64
Rot. Bonds4

About (2-chloroquinolin-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate

(2-chloroquinolin-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate (PubChem CID 55701547) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is (2-chloroquinolin-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2-chloroquinolin-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
PubChem CID55701547
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Name(2-chloroquinolin-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESO=C(OCc1cc2ccccc2nc1Cl)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H19ClN4O2/c21-18-16(12-15-4-1-2-5-17(15)24-18)13-27-19(26)14-6-10-25(11-7-14)20-22-8-3-9-23-20/h1-5,8-9,12,14H,6-7,10-11,13H2
InChIKeyIPVOWCANWXDOAG-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
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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Related Compounds

(2-chloroquinolin-3-yl)methyl (2S)-1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 38485175
(2-chloroquinolin-3-yl)methyl 1-methylsulfonylpiperidine-4-carboxylate
CID 16606995
(2-chloroquinolin-3-yl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 43026030
prop-2-enyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 86826366
(2-chlorophenyl)methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46685004
(2-chloroquinolin-3-yl)methyl pyrazine-2-carboxylate
CID 7594601
(2-chloroquinolin-3-yl)methyl 5-methylpyrazine-2-carboxylate
CID 7594610
(2-chloro-3-pyridinyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 56528153
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999787
ethyl 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 4184370
(2-chloroquinolin-3-yl)methyl 2-(4-fluorophenoxy)acetate
CID 9458328
2-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 140976987

Frequently Asked Questions

What is the IUPAC name of (2-chloroquinolin-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The IUPAC name of (2-chloroquinolin-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate (CID 55701547) is (2-chloroquinolin-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate.
What is the SMILES notation for (2-chloroquinolin-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The canonical SMILES for (2-chloroquinolin-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate is O=C(OCc1cc2ccccc2nc1Cl)C1CCN(c2ncccn2)CC1.
What is the InChIKey of (2-chloroquinolin-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The InChIKey is IPVOWCANWXDOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c21-18-16(12-15-4-1-2-5-17(15)24-18)13-27-19(26)14-6-10-25(11-7-14)20-22-8-3-9-23-20/h1-5,8-9,12,14H,6-7,10-11,13H2.
What are the key properties of (2-chloroquinolin-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate?
(2-chloroquinolin-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate has a molecular weight of 382.85 g/mol, XLogP of 3.64, 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 1-pyrimidin-2-ylpiperidine-4-carboxylate is sourced from PubChem (CID 55701547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).