2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid

C21H25N3O7 — CID 69478695

IUPAC2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid
SMILESCCn1c(C2(OCCO)CCN(C(=O)c3ccccc3)CC2)nc(C(=O)O)c(O)c1=O
InChIInChI=1S/C21H25N3O7/c1-2-24-18(28)16(26)15(19(29)30)22-20(24)21(31-13-12-25)8-10-23(11-9-21)17(27)14-6-4-3-5-7-14/h3-7,25-26H,2,8-13H2,1H3,(H,29,30)
InChIKeyKOILHZCYXLVKAO-UHFFFAOYSA-N
MW431.45 g/mol
LogP0.81
Rot. Bonds7

About 2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid

2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid (PubChem CID 69478695) has the molecular formula C21H25N3O7 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid
PubChem CID69478695
Molecular FormulaC21H25N3O7
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Name2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid
SMILESCCn1c(C2(OCCO)CCN(C(=O)c3ccccc3)CC2)nc(C(=O)O)c(O)c1=O
InChIInChI=1S/C21H25N3O7/c1-2-24-18(28)16(26)15(19(29)30)22-20(24)21(31-13-12-25)8-10-23(11-9-21)17(27)14-6-4-3-5-7-14/h3-7,25-26H,2,8-13H2,1H3,(H,29,30)
InChIKeyKOILHZCYXLVKAO-UHFFFAOYSA-N
XLogP0.81
TPSA142.19 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 ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl (Z)-2-[(Z)-[amino-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate
CID 59022462
2-[1-acetyloxy-3-chloro-2-(2-hydroxyethoxy)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid
CID 69398735
1,9-diazaspiro[4.6]undecan-9-yl(phenyl)methanone
CID 138702406
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
methyl formate;phenyl(pyrrolidin-1-yl)methanone
CID 145150279
1-benzoyl-3-ethylpiperidin-4-one
CID 114508143
1-benzoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240952
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
1-[[4-(azepane-1-carbonyl)phenyl]methyl]-4-ethylquinoxaline-2,3-dione
CID 46375719
(4-hex-2-ynylpiperazin-1-yl)-phenylmethanone
CID 4270706
(4-ethylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991710
[(3R)-3-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-phenylmethanone
CID 97394793

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid?
The IUPAC name of 2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid (CID 69478695) is 2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid is CCn1c(C2(OCCO)CCN(C(=O)c3ccccc3)CC2)nc(C(=O)O)c(O)c1=O.
What is the InChIKey of 2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid?
The InChIKey is KOILHZCYXLVKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7/c1-2-24-18(28)16(26)15(19(29)30)22-20(24)21(31-13-12-25)8-10-23(11-9-21)17(27)14-6-4-3-5-7-14/h3-7,25-26H,2,8-13H2,1H3,(H,29,30).
What are the key properties of 2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid?
2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid has a molecular weight of 431.45 g/mol, XLogP of 0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid is sourced from PubChem (CID 69478695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).