ethyl 1-[2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetyl]piperidine-4-carboxylate

C23H28FN3O5 — CID 51368784

IUPACethyl 1-[2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cn2c(-c3ccc(F)cc3)nc(C)c(CCO)c2=O)CC1
InChIInChI=1S/C23H28FN3O5/c1-3-32-23(31)17-8-11-26(12-9-17)20(29)14-27-21(16-4-6-18(24)7-5-16)25-15(2)19(10-13-28)22(27)30/h4-7,17,28H,3,8-14H2,1-2H3
InChIKeySSFGLBPVQTVVNF-UHFFFAOYSA-N
MW445.49 g/mol
LogP1.69
Rot. Bonds7

About ethyl 1-[2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetyl]piperidine-4-carboxylate (PubChem CID 51368784) has the molecular formula C23H28FN3O5 and a molecular weight of 445.49 g/mol. Its IUPAC name is ethyl 1-[2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetyl]piperidine-4-carboxylate
PubChem CID51368784
Molecular FormulaC23H28FN3O5
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Nameethyl 1-[2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cn2c(-c3ccc(F)cc3)nc(C)c(CCO)c2=O)CC1
InChIInChI=1S/C23H28FN3O5/c1-3-32-23(31)17-8-11-26(12-9-17)20(29)14-27-21(16-4-6-18(24)7-5-16)25-15(2)19(10-13-28)22(27)30/h4-7,17,28H,3,8-14H2,1-2H3
InChIKeySSFGLBPVQTVVNF-UHFFFAOYSA-N
XLogP1.69
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 95185388
ethyl 1-[2-(4-methyl-2,3-dioxoquinoxalin-1-yl)acetyl]piperidine-4-carboxylate
CID 46356947
ethyl 1-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate
CID 47019473
ethyl 1-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 112778360
ethyl 1-[2-(6-fluoroindol-1-yl)acetyl]piperidine-4-carboxylate
CID 29139436
ethyl 1-[2-(7-fluoro-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxylate
CID 40743560
ethyl 1-[2-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperidine-4-carboxylate
CID 55374775
ethyl 1-[2-[(4-fluorobenzoyl)amino]acetyl]piperidine-4-carboxylate
CID 27555474
ethyl 1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate
CID 46924054
ethyl 1-[2-(2-oxo-1-pyridinyl)acetyl]piperidine-4-carboxylate
CID 78791788
ethyl 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-4-carboxylate
CID 50828615
ethyl 1-[2-tert-butyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-4-carboxylate
CID 46079504

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetyl]piperidine-4-carboxylate (CID 51368784) is ethyl 1-[2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)Cn2c(-c3ccc(F)cc3)nc(C)c(CCO)c2=O)CC1.
What is the InChIKey of ethyl 1-[2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetyl]piperidine-4-carboxylate?
The InChIKey is SSFGLBPVQTVVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O5/c1-3-32-23(31)17-8-11-26(12-9-17)20(29)14-27-21(16-4-6-18(24)7-5-16)25-15(2)19(10-13-28)22(27)30/h4-7,17,28H,3,8-14H2,1-2H3.
What are the key properties of ethyl 1-[2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetyl]piperidine-4-carboxylate has a molecular weight of 445.49 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 51368784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).