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

C18H20FN3O4 — CID 3241357

IUPACmethyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C18H20FN3O4/c1-26-17(24)13-6-8-21(9-7-13)15-10-16(23)22(18(25)20-15)11-12-2-4-14(19)5-3-12/h2-5,10,13H,6-9,11H2,1H3,(H,20,25)
InChIKeyNPONCGRNYZBFCW-UHFFFAOYSA-N
MW361.37 g/mol
LogP1.11
Rot. Bonds4

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

methyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate (PubChem CID 3241357) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is methyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate
PubChem CID3241357
Molecular FormulaC18H20FN3O4
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Namemethyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C18H20FN3O4/c1-26-17(24)13-6-8-21(9-7-13)15-10-16(23)22(18(25)20-15)11-12-2-4-14(19)5-3-12/h2-5,10,13H,6-9,11H2,1H3,(H,20,25)
InChIKeyNPONCGRNYZBFCW-UHFFFAOYSA-N
XLogP1.11
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate (CID 3241357) is methyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1.
What is the InChIKey of methyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate?
The InChIKey is NPONCGRNYZBFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4/c1-26-17(24)13-6-8-21(9-7-13)15-10-16(23)22(18(25)20-15)11-12-2-4-14(19)5-3-12/h2-5,10,13H,6-9,11H2,1H3,(H,20,25).
What are the key properties of methyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate?
methyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate has a molecular weight of 361.37 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate is sourced from PubChem (CID 3241357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).