ethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]piperazine-1-carboxylate

C20H23FN4O4S — CID 135952771

IUPACethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2cc(=O)[nH]c(SCc3ccccc3F)n2)CC1
InChIInChI=1S/C20H23FN4O4S/c1-2-29-20(28)25-9-7-24(8-10-25)18(27)12-15-11-17(26)23-19(22-15)30-13-14-5-3-4-6-16(14)21/h3-6,11H,2,7-10,12-13H2,1H3,(H,22,23,26)
InChIKeyZXCUCGBUKGYZSH-UHFFFAOYSA-N
MW434.49 g/mol
LogP2.04
Rot. Bonds6

About ethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]piperazine-1-carboxylate (PubChem CID 135952771) has the molecular formula C20H23FN4O4S and a molecular weight of 434.49 g/mol. Its IUPAC name is ethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]piperazine-1-carboxylate
PubChem CID135952771
Molecular FormulaC20H23FN4O4S
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC Nameethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2cc(=O)[nH]c(SCc3ccccc3F)n2)CC1
InChIInChI=1S/C20H23FN4O4S/c1-2-29-20(28)25-9-7-24(8-10-25)18(27)12-15-11-17(26)23-19(22-15)30-13-14-5-3-4-6-16(14)21/h3-6,11H,2,7-10,12-13H2,1H3,(H,22,23,26)
InChIKeyZXCUCGBUKGYZSH-UHFFFAOYSA-N
XLogP2.04
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]piperazine-1-carboxylate (CID 135952771) is ethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cc2cc(=O)[nH]c(SCc3ccccc3F)n2)CC1.
What is the InChIKey of ethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is ZXCUCGBUKGYZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4S/c1-2-29-20(28)25-9-7-24(8-10-25)18(27)12-15-11-17(26)23-19(22-15)30-13-14-5-3-4-6-16(14)21/h3-6,11H,2,7-10,12-13H2,1H3,(H,22,23,26).
What are the key properties of ethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 135952771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).