4-[(2R)-1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one

C23H26N4O2 — CID 136735313

IUPAC4-[(2R)-1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
SMILESCCOc1ccc(CN2CCCC[C@@H]2c2cc(=O)[nH]c(-c3cccnc3)n2)cc1
InChIInChI=1S/C23H26N4O2/c1-2-29-19-10-8-17(9-11-19)16-27-13-4-3-7-21(27)20-14-22(28)26-23(25-20)18-6-5-12-24-15-18/h5-6,8-12,14-15,21H,2-4,7,13,16H2,1H3,(H,25,26,28)/t21-/m1/s1
InChIKeyBCTVJMDFHXEUTE-OAQYLSRUSA-N
MW390.49 g/mol
LogP3.96
Rot. Bonds6

About 4-[(2R)-1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one

4-[(2R)-1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one (PubChem CID 136735313) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 4-[(2R)-1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2R)-1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
PubChem CID136735313
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name4-[(2R)-1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
SMILESCCOc1ccc(CN2CCCC[C@@H]2c2cc(=O)[nH]c(-c3cccnc3)n2)cc1
InChIInChI=1S/C23H26N4O2/c1-2-29-19-10-8-17(9-11-19)16-27-13-4-3-7-21(27)20-14-22(28)26-23(25-20)18-6-5-12-24-15-18/h5-6,8-12,14-15,21H,2-4,7,13,16H2,1H3,(H,25,26,28)/t21-/m1/s1
InChIKeyBCTVJMDFHXEUTE-OAQYLSRUSA-N
XLogP3.96
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2R)-1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one (CID 136735313) is 4-[(2R)-1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2R)-1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2R)-1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one is CCOc1ccc(CN2CCCC[C@@H]2c2cc(=O)[nH]c(-c3cccnc3)n2)cc1.
What is the InChIKey of 4-[(2R)-1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one?
The InChIKey is BCTVJMDFHXEUTE-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-2-29-19-10-8-17(9-11-19)16-27-13-4-3-7-21(27)20-14-22(28)26-23(25-20)18-6-5-12-24-15-18/h5-6,8-12,14-15,21H,2-4,7,13,16H2,1H3,(H,25,26,28)/t21-/m1/s1.
What are the key properties of 4-[(2R)-1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one?
4-[(2R)-1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one has a molecular weight of 390.49 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136735313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).