ethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperazine-1-carboxylate

C21H25FN4O4S — CID 135952851

IUPACethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2c(C)nc(SCc3ccccc3F)[nH]c2=O)CC1
InChIInChI=1S/C21H25FN4O4S/c1-3-30-21(29)26-10-8-25(9-11-26)18(27)12-16-14(2)23-20(24-19(16)28)31-13-15-6-4-5-7-17(15)22/h4-7H,3,8-13H2,1-2H3,(H,23,24,28)
InChIKeyYZEDDNOXJAAWDK-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.35
Rot. Bonds6

About ethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperazine-1-carboxylate (PubChem CID 135952851) has the molecular formula C21H25FN4O4S and a molecular weight of 448.52 g/mol. Its IUPAC name is ethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperazine-1-carboxylate
PubChem CID135952851
Molecular FormulaC21H25FN4O4S
Molecular Weight448.52 g/mol
Exact Mass448.16
IUPAC Nameethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2c(C)nc(SCc3ccccc3F)[nH]c2=O)CC1
InChIInChI=1S/C21H25FN4O4S/c1-3-30-21(29)26-10-8-25(9-11-26)18(27)12-16-14(2)23-20(24-19(16)28)31-13-15-6-4-5-7-17(15)22/h4-7H,3,8-13H2,1-2H3,(H,23,24,28)
InChIKeyYZEDDNOXJAAWDK-UHFFFAOYSA-N
XLogP2.35
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.35
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]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperazine-1-carboxylate (CID 135952851) is ethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cc2c(C)nc(SCc3ccccc3F)[nH]c2=O)CC1.
What is the InChIKey of ethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is YZEDDNOXJAAWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O4S/c1-3-30-21(29)26-10-8-25(9-11-26)18(27)12-16-14(2)23-20(24-19(16)28)31-13-15-6-4-5-7-17(15)22/h4-7H,3,8-13H2,1-2H3,(H,23,24,28).
What are the key properties of ethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 2.35, 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]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 135952851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).