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

C21H25FN4O4S — CID 135952668

IUPACethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)Cc2cc(=O)[nH]c(SCc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C21H25FN4O4S/c1-2-30-21(29)26-9-7-16(8-10-26)23-18(27)11-17-12-19(28)25-20(24-17)31-13-14-3-5-15(22)6-4-14/h3-6,12,16H,2,7-11,13H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyBZVBXDDWPDSSRJ-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.48
Rot. Bonds7

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

ethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]amino]piperidine-1-carboxylate (PubChem CID 135952668) has the molecular formula C21H25FN4O4S and a molecular weight of 448.52 g/mol. Its IUPAC name is ethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]amino]piperidine-1-carboxylate
PubChem CID135952668
Molecular FormulaC21H25FN4O4S
Molecular Weight448.52 g/mol
Exact Mass448.16
IUPAC Nameethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)Cc2cc(=O)[nH]c(SCc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C21H25FN4O4S/c1-2-30-21(29)26-9-7-16(8-10-26)23-18(27)11-17-12-19(28)25-20(24-17)31-13-14-3-5-15(22)6-4-14/h3-6,12,16H,2,7-11,13H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyBZVBXDDWPDSSRJ-UHFFFAOYSA-N
XLogP2.48
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methylpropyl)acetamide
CID 136615773
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 136615742
N-cyclopropyl-2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136617029
N-cyclohexyl-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615890
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 135885967
methyl 1-[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]piperidine-4-carboxylate
CID 135952622
N-(4-bromophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615795
ethyl 4-[[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]amino]piperidine-1-carboxylate
CID 110773503
ethyl 4-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]piperidine-1-carboxylate
CID 109000410
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 136615821
ethyl 4-[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperazine-1-carboxylate
CID 135561508
ethyl 4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 136684553

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]amino]piperidine-1-carboxylate (CID 135952668) is ethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)Cc2cc(=O)[nH]c(SCc3ccc(F)cc3)n2)CC1.
What is the InChIKey of ethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]amino]piperidine-1-carboxylate?
The InChIKey is BZVBXDDWPDSSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O4S/c1-2-30-21(29)26-9-7-16(8-10-26)23-18(27)11-17-12-19(28)25-20(24-17)31-13-14-3-5-15(22)6-4-14/h3-6,12,16H,2,7-11,13H2,1H3,(H,23,27)(H,24,25,28).
What are the key properties of ethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135952668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).