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

C18H21FN4O4 — CID 3240706

IUPACethyl 4-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C18H21FN4O4/c1-2-27-18(26)22-9-7-21(8-10-22)15-11-16(24)23(17(25)20-15)12-13-3-5-14(19)6-4-13/h3-6,11H,2,7-10,12H2,1H3,(H,20,25)
InChIKeyDADLECHQJZYOFH-UHFFFAOYSA-N
MW376.39 g/mol
LogP1.00
Rot. Bonds4

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

ethyl 4-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate (PubChem CID 3240706) has the molecular formula C18H21FN4O4 and a molecular weight of 376.39 g/mol. Its IUPAC name is ethyl 4-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate
PubChem CID3240706
Molecular FormulaC18H21FN4O4
Molecular Weight376.39 g/mol
Exact Mass376.15
IUPAC Nameethyl 4-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C18H21FN4O4/c1-2-27-18(26)22-9-7-21(8-10-22)15-11-16(24)23(17(25)20-15)12-13-3-5-14(19)6-4-13/h3-6,11H,2,7-10,12H2,1H3,(H,20,25)
InChIKeyDADLECHQJZYOFH-UHFFFAOYSA-N
XLogP1.00
TPSA87.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate (CID 3240706) is ethyl 4-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1.
What is the InChIKey of ethyl 4-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate?
The InChIKey is DADLECHQJZYOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O4/c1-2-27-18(26)22-9-7-21(8-10-22)15-11-16(24)23(17(25)20-15)12-13-3-5-14(19)6-4-13/h3-6,11H,2,7-10,12H2,1H3,(H,20,25).
What are the key properties of ethyl 4-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate?
ethyl 4-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate has a molecular weight of 376.39 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 3240706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).