ethyl 2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

C21H25N3O7 — CID 135997536

IUPACethyl 2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C2(OCCO)CCN(C(=O)c3ccccc3)CC2)[nH]c(=O)c1O
InChIInChI=1S/C21H25N3O7/c1-2-30-19(29)15-16(26)17(27)23-20(22-15)21(31-13-12-25)8-10-24(11-9-21)18(28)14-6-4-3-5-7-14/h3-7,25-26H,2,8-13H2,1H3,(H,22,23,27)
InChIKeyFJUYYCOLEDLFJI-UHFFFAOYSA-N
MW431.45 g/mol
LogP0.79
Rot. Bonds7

About ethyl 2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

ethyl 2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 135997536) has the molecular formula C21H25N3O7 and a molecular weight of 431.45 g/mol. Its IUPAC name is ethyl 2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID135997536
Molecular FormulaC21H25N3O7
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Nameethyl 2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C2(OCCO)CCN(C(=O)c3ccccc3)CC2)[nH]c(=O)c1O
InChIInChI=1S/C21H25N3O7/c1-2-30-19(29)15-16(26)17(27)23-20(22-15)21(31-13-12-25)8-10-24(11-9-21)18(28)14-6-4-3-5-7-14/h3-7,25-26H,2,8-13H2,1H3,(H,22,23,27)
InChIKeyFJUYYCOLEDLFJI-UHFFFAOYSA-N
XLogP0.79
TPSA142.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate (CID 135997536) is ethyl 2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate is CCOC(=O)c1nc(C2(OCCO)CCN(C(=O)c3ccccc3)CC2)[nH]c(=O)c1O.
What is the InChIKey of ethyl 2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is FJUYYCOLEDLFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7/c1-2-30-19(29)15-16(26)17(27)23-20(22-15)21(31-13-12-25)8-10-24(11-9-21)18(28)14-6-4-3-5-7-14/h3-7,25-26H,2,8-13H2,1H3,(H,22,23,27).
What are the key properties of ethyl 2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
ethyl 2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 135997536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).