ethyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-3-carboxylate

C19H22FN3O4 — CID 3244981

IUPACethyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)C1
InChIInChI=1S/C19H22FN3O4/c1-2-27-18(25)14-4-3-9-22(12-14)16-10-17(24)23(19(26)21-16)11-13-5-7-15(20)8-6-13/h5-8,10,14H,2-4,9,11-12H2,1H3,(H,21,26)
InChIKeyBGNKIYZKEXMNIZ-UHFFFAOYSA-N
MW375.40 g/mol
LogP1.50
Rot. Bonds5

About ethyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-3-carboxylate

ethyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-3-carboxylate (PubChem CID 3244981) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is ethyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-3-carboxylate
PubChem CID3244981
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Nameethyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)C1
InChIInChI=1S/C19H22FN3O4/c1-2-27-18(25)14-4-3-9-22(12-14)16-10-17(24)23(19(26)21-16)11-13-5-7-15(20)8-6-13/h5-8,10,14H,2-4,9,11-12H2,1H3,(H,21,26)
InChIKeyBGNKIYZKEXMNIZ-UHFFFAOYSA-N
XLogP1.50
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 3-(3-benzyl-5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate
CID 805490
Ethyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]piperidine-3-carboxylate
CID 4848181
methyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate
CID 3241357
ethyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate
CID 5310115
ethyl N-[(4-{3-[(4-fluorobenzyl)amino]-3-oxopropyl}-1-piperidinyl)carbonyl]-beta-alaninate
CID 23723746
ethyl 4-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate
CID 3240706
6-(3,5-dimethylpiperidin-1-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
CID 6619663
Ethyl 5-(6-benzyl-5-isopropyl-2,4-dioxo-pyrimidin-1-yl)pentanoate
CID 469752
[(1R,2S)-2-[(3-benzyl-2,4-dioxo-pyrimidin-1-yl)methyl]-2-fluoro-cyclopropyl]methyl acetate
CID 3011510
[(1S,2S)-2-[(3-benzyl-2,4-dioxo-pyrimidin-1-yl)methyl]-2-fluoro-cyclopropyl]methyl acetate
CID 3011511
[(1R,2S)-2-[(3-benzyl-5-methyl-2,4-dioxo-pyrimidin-1-yl)methyl]-2-fluoro-cyclopropyl]methyl acetate
CID 3011514
[(1S,2S)-2-[(3-benzyl-5-methyl-2,4-dioxo-pyrimidin-1-yl)methyl]-2-fluoro-cyclopropyl]methyl acetate
CID 3011515

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-3-carboxylate (CID 3244981) is ethyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)C1.
What is the InChIKey of ethyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-3-carboxylate?
The InChIKey is BGNKIYZKEXMNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4/c1-2-27-18(25)14-4-3-9-22(12-14)16-10-17(24)23(19(26)21-16)11-13-5-7-15(20)8-6-13/h5-8,10,14H,2-4,9,11-12H2,1H3,(H,21,26).
What are the key properties of ethyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-3-carboxylate?
ethyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-3-carboxylate has a molecular weight of 375.40 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-3-carboxylate is sourced from PubChem (CID 3244981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).