(2-ethylpyrimidin-5-yl)-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methanone

C21H27N3O2 — CID 70766957

IUPAC(2-ethylpyrimidin-5-yl)-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methanone
SMILESCCc1ncc(C(=O)N2CCC(C(O)CCc3ccccc3)CC2)cn1
InChIInChI=1S/C21H27N3O2/c1-2-20-22-14-18(15-23-20)21(26)24-12-10-17(11-13-24)19(25)9-8-16-6-4-3-5-7-16/h3-7,14-15,17,19,25H,2,8-13H2,1H3
InChIKeyGKXIGXXDQOEHFO-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.88
Rot. Bonds6

About (2-ethylpyrimidin-5-yl)-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methanone

(2-ethylpyrimidin-5-yl)-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methanone (PubChem CID 70766957) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (2-ethylpyrimidin-5-yl)-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethylpyrimidin-5-yl)-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methanone
PubChem CID70766957
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(2-ethylpyrimidin-5-yl)-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methanone
SMILESCCc1ncc(C(=O)N2CCC(C(O)CCc3ccccc3)CC2)cn1
InChIInChI=1S/C21H27N3O2/c1-2-20-22-14-18(15-23-20)21(26)24-12-10-17(11-13-24)19(25)9-8-16-6-4-3-5-7-16/h3-7,14-15,17,19,25H,2,8-13H2,1H3
InChIKeyGKXIGXXDQOEHFO-UHFFFAOYSA-N
XLogP2.88
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-ethylpyrimidin-5-yl)-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methanone?
The IUPAC name of (2-ethylpyrimidin-5-yl)-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methanone (CID 70766957) is (2-ethylpyrimidin-5-yl)-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-ethylpyrimidin-5-yl)-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-ethylpyrimidin-5-yl)-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methanone is CCc1ncc(C(=O)N2CCC(C(O)CCc3ccccc3)CC2)cn1.
What is the InChIKey of (2-ethylpyrimidin-5-yl)-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methanone?
The InChIKey is GKXIGXXDQOEHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-2-20-22-14-18(15-23-20)21(26)24-12-10-17(11-13-24)19(25)9-8-16-6-4-3-5-7-16/h3-7,14-15,17,19,25H,2,8-13H2,1H3.
What are the key properties of (2-ethylpyrimidin-5-yl)-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methanone?
(2-ethylpyrimidin-5-yl)-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methanone has a molecular weight of 353.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylpyrimidin-5-yl)-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methanone is sourced from PubChem (CID 70766957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).