ethyl (3R)-1-(4-pyridin-3-ylpyrimidin-2-yl)piperidine-3-carboxylate

C17H20N4O2 — CID 97451731

IUPACethyl (3R)-1-(4-pyridin-3-ylpyrimidin-2-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2nccc(-c3cccnc3)n2)C1
InChIInChI=1S/C17H20N4O2/c1-2-23-16(22)14-6-4-10-21(12-14)17-19-9-7-15(20-17)13-5-3-8-18-11-13/h3,5,7-9,11,14H,2,4,6,10,12H2,1H3/t14-/m1/s1
InChIKeyBZGOXDYSDHWXRD-CQSZACIVSA-N
MW312.37 g/mol
LogP2.32
Rot. Bonds4

About ethyl (3R)-1-(4-pyridin-3-ylpyrimidin-2-yl)piperidine-3-carboxylate

ethyl (3R)-1-(4-pyridin-3-ylpyrimidin-2-yl)piperidine-3-carboxylate (PubChem CID 97451731) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl (3R)-1-(4-pyridin-3-ylpyrimidin-2-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(4-pyridin-3-ylpyrimidin-2-yl)piperidine-3-carboxylate
PubChem CID97451731
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Nameethyl (3R)-1-(4-pyridin-3-ylpyrimidin-2-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2nccc(-c3cccnc3)n2)C1
InChIInChI=1S/C17H20N4O2/c1-2-23-16(22)14-6-4-10-21(12-14)17-19-9-7-15(20-17)13-5-3-8-18-11-13/h3,5,7-9,11,14H,2,4,6,10,12H2,1H3/t14-/m1/s1
InChIKeyBZGOXDYSDHWXRD-CQSZACIVSA-N
XLogP2.32
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(4-thiophen-2-ylpyrimidin-2-yl)piperidine-3-carboxylate
CID 171989103
ethyl 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 171989237
morpholin-4-yl-[1-(4-pyridin-3-ylpyrimidin-2-yl)piperidin-3-yl]methanone
CID 72847566
ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 60725743
ethyl 1-(4-carbamoyl-6-phenylpyrimidin-2-yl)piperidine-3-carboxylate
CID 58872663
ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate
CID 135137910
ethyl (3R)-1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate
CID 25490906
ethyl 1-(6-methyl-2-pyridinyl)piperidine-3-carboxylate
CID 62005482
ethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 50840655
ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate
CID 103204945
ethyl 1-(3-methoxy-2-pyridinyl)piperidine-3-carboxylate
CID 113371227
(1S,6R)-9-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonane
CID 133138519

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(4-pyridin-3-ylpyrimidin-2-yl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(4-pyridin-3-ylpyrimidin-2-yl)piperidine-3-carboxylate (CID 97451731) is ethyl (3R)-1-(4-pyridin-3-ylpyrimidin-2-yl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(4-pyridin-3-ylpyrimidin-2-yl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(4-pyridin-3-ylpyrimidin-2-yl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(c2nccc(-c3cccnc3)n2)C1.
What is the InChIKey of ethyl (3R)-1-(4-pyridin-3-ylpyrimidin-2-yl)piperidine-3-carboxylate?
The InChIKey is BZGOXDYSDHWXRD-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-2-23-16(22)14-6-4-10-21(12-14)17-19-9-7-15(20-17)13-5-3-8-18-11-13/h3,5,7-9,11,14H,2,4,6,10,12H2,1H3/t14-/m1/s1.
What are the key properties of ethyl (3R)-1-(4-pyridin-3-ylpyrimidin-2-yl)piperidine-3-carboxylate?
ethyl (3R)-1-(4-pyridin-3-ylpyrimidin-2-yl)piperidine-3-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(4-pyridin-3-ylpyrimidin-2-yl)piperidine-3-carboxylate is sourced from PubChem (CID 97451731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).