methyl 1-[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]piperidine-4-carboxylate

C20H23N3O4S — CID 135952622

IUPACmethyl 1-[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cc2cc(=O)[nH]c(SCc3ccccc3)n2)CC1
InChIInChI=1S/C20H23N3O4S/c1-27-19(26)15-7-9-23(10-8-15)18(25)12-16-11-17(24)22-20(21-16)28-13-14-5-3-2-4-6-14/h2-6,11,15H,7-10,12-13H2,1H3,(H,21,22,24)
InChIKeyIBKMLVVZMFQKTC-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.02
Rot. Bonds6

About methyl 1-[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]piperidine-4-carboxylate

methyl 1-[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]piperidine-4-carboxylate (PubChem CID 135952622) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is methyl 1-[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]piperidine-4-carboxylate
PubChem CID135952622
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Namemethyl 1-[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cc2cc(=O)[nH]c(SCc3ccccc3)n2)CC1
InChIInChI=1S/C20H23N3O4S/c1-27-19(26)15-7-9-23(10-8-15)18(25)12-16-11-17(24)22-20(21-16)28-13-14-5-3-2-4-6-14/h2-6,11,15H,7-10,12-13H2,1H3,(H,21,22,24)
InChIKeyIBKMLVVZMFQKTC-UHFFFAOYSA-N
XLogP2.02
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]piperidine-4-carboxylate (CID 135952622) is methyl 1-[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)Cc2cc(=O)[nH]c(SCc3ccccc3)n2)CC1.
What is the InChIKey of methyl 1-[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]piperidine-4-carboxylate?
The InChIKey is IBKMLVVZMFQKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-27-19(26)15-7-9-23(10-8-15)18(25)12-16-11-17(24)22-20(21-16)28-13-14-5-3-2-4-6-14/h2-6,11,15H,7-10,12-13H2,1H3,(H,21,22,24).
What are the key properties of methyl 1-[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]piperidine-4-carboxylate?
methyl 1-[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]piperidine-4-carboxylate has a molecular weight of 401.49 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 135952622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).