(1-pyrimidin-4-ylpiperidin-4-yl) 3-ethylpyridine-4-carboxylate

C17H20N4O2 — CID 86789991

IUPAC(1-pyrimidin-4-ylpiperidin-4-yl) 3-ethylpyridine-4-carboxylate
SMILESCCc1cnccc1C(=O)OC1CCN(c2ccncn2)CC1
InChIInChI=1S/C17H20N4O2/c1-2-13-11-18-7-3-15(13)17(22)23-14-5-9-21(10-6-14)16-4-8-19-12-20-16/h3-4,7-8,11-12,14H,2,5-6,9-10H2,1H3
InChIKeyPKHVUUOFNCVFLY-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.26
Rot. Bonds4

About (1-pyrimidin-4-ylpiperidin-4-yl) 3-ethylpyridine-4-carboxylate

(1-pyrimidin-4-ylpiperidin-4-yl) 3-ethylpyridine-4-carboxylate (PubChem CID 86789991) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (1-pyrimidin-4-ylpiperidin-4-yl) 3-ethylpyridine-4-carboxylate.

Molecular Properties

Compound Name(1-pyrimidin-4-ylpiperidin-4-yl) 3-ethylpyridine-4-carboxylate
PubChem CID86789991
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name(1-pyrimidin-4-ylpiperidin-4-yl) 3-ethylpyridine-4-carboxylate
SMILESCCc1cnccc1C(=O)OC1CCN(c2ccncn2)CC1
InChIInChI=1S/C17H20N4O2/c1-2-13-11-18-7-3-15(13)17(22)23-14-5-9-21(10-6-14)16-4-8-19-12-20-16/h3-4,7-8,11-12,14H,2,5-6,9-10H2,1H3
InChIKeyPKHVUUOFNCVFLY-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-pyrimidin-4-ylpiperidin-4-yl) 3-ethylpyridine-4-carboxylate?
The IUPAC name of (1-pyrimidin-4-ylpiperidin-4-yl) 3-ethylpyridine-4-carboxylate (CID 86789991) is (1-pyrimidin-4-ylpiperidin-4-yl) 3-ethylpyridine-4-carboxylate.
What is the SMILES notation for (1-pyrimidin-4-ylpiperidin-4-yl) 3-ethylpyridine-4-carboxylate?
The canonical SMILES for (1-pyrimidin-4-ylpiperidin-4-yl) 3-ethylpyridine-4-carboxylate is CCc1cnccc1C(=O)OC1CCN(c2ccncn2)CC1.
What is the InChIKey of (1-pyrimidin-4-ylpiperidin-4-yl) 3-ethylpyridine-4-carboxylate?
The InChIKey is PKHVUUOFNCVFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-2-13-11-18-7-3-15(13)17(22)23-14-5-9-21(10-6-14)16-4-8-19-12-20-16/h3-4,7-8,11-12,14H,2,5-6,9-10H2,1H3.
What are the key properties of (1-pyrimidin-4-ylpiperidin-4-yl) 3-ethylpyridine-4-carboxylate?
(1-pyrimidin-4-ylpiperidin-4-yl) 3-ethylpyridine-4-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pyrimidin-4-ylpiperidin-4-yl) 3-ethylpyridine-4-carboxylate is sourced from PubChem (CID 86789991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).