[1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate

C26H29N4O4+ — CID 73046138

IUPAC[1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESC[N+]1(CC(=O)Nc2ccncn2)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C26H28N4O4/c1-30(18-24(31)29-23-14-15-27-19-28-23)16-8-13-22(17-30)34-25(32)26(33,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,14-15,19,22,33H,8,13,16-18H2,1H3/p+1
InChIKeyTXUNLQINWGYXIN-UHFFFAOYSA-O
MW461.54 g/mol
LogP2.50
Rot. Bonds7

About [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate

[1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 73046138) has the molecular formula C26H29N4O4+ and a molecular weight of 461.54 g/mol. Its IUPAC name is [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name[1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
PubChem CID73046138
Molecular FormulaC26H29N4O4+
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name[1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESC[N+]1(CC(=O)Nc2ccncn2)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C26H28N4O4/c1-30(18-24(31)29-23-14-15-27-19-28-23)16-8-13-22(17-30)34-25(32)26(33,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,14-15,19,22,33H,8,13,16-18H2,1H3/p+1
InChIKeyTXUNLQINWGYXIN-UHFFFAOYSA-O
XLogP2.50
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate 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

[1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 87797364
[1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 89412335
[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 89412333
[1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 73070176
[(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 76971740
2-[(1R)-1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate
CID 11655543
[(3R)-1-methyl-1-(2-pyrimidin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902773
[(3R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902209
[(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 87197870
[(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-3-yl)-2-hydroxy-2-phenylacetate bromide
CID 11548406
[(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate
CID 11642553
[(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 87197990

Frequently Asked Questions

What is the IUPAC name of [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate (CID 73046138) is [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate is C[N+]1(CC(=O)Nc2ccncn2)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate?
The InChIKey is TXUNLQINWGYXIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28N4O4/c1-30(18-24(31)29-23-14-15-27-19-28-23)16-8-13-22(17-30)34-25(32)26(33,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,14-15,19,22,33H,8,13,16-18H2,1H3/p+1.
What are the key properties of [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate?
[1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 461.54 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 73046138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).