1-[[3-[1-[2-(1-aminoethylideneamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylic acid

C21H31N7O4 — CID 54020103

IUPAC1-[[3-[1-[2-(1-aminoethylideneamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylic acid
SMILESCC(N)=Nc1nccc(N2CCC(N3CC(CN4CCC(C(=O)O)CC4)OC3=O)CC2)n1
InChIInChI=1S/C21H31N7O4/c1-14(22)24-20-23-7-2-18(25-20)27-10-5-16(6-11-27)28-13-17(32-21(28)31)12-26-8-3-15(4-9-26)19(29)30/h2,7,15-17H,3-6,8-13H2,1H3,(H,29,30)(H2,22,23,24,25)
InChIKeyKYICCFSHIRLVJL-UHFFFAOYSA-N
MW445.52 g/mol
LogP1.07
Rot. Bonds6

About 1-[[3-[1-[2-(1-aminoethylideneamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylic acid

1-[[3-[1-[2-(1-aminoethylideneamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 54020103) has the molecular formula C21H31N7O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[[3-[1-[2-(1-aminoethylideneamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[1-[2-(1-aminoethylideneamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylic acid
PubChem CID54020103
Molecular FormulaC21H31N7O4
Molecular Weight445.52 g/mol
Exact Mass445.24
IUPAC Name1-[[3-[1-[2-(1-aminoethylideneamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylic acid
SMILESCC(N)=Nc1nccc(N2CCC(N3CC(CN4CCC(C(=O)O)CC4)OC3=O)CC2)n1
InChIInChI=1S/C21H31N7O4/c1-14(22)24-20-23-7-2-18(25-20)27-10-5-16(6-11-27)28-13-17(32-21(28)31)12-26-8-3-15(4-9-26)19(29)30/h2,7,15-17H,3-6,8-13H2,1H3,(H,29,30)(H2,22,23,24,25)
InChIKeyKYICCFSHIRLVJL-UHFFFAOYSA-N
XLogP1.07
TPSA137.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[1-[2-(1-aminoethylideneamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[3-[1-[2-(1-aminoethylideneamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylic acid (CID 54020103) is 1-[[3-[1-[2-(1-aminoethylideneamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[3-[1-[2-(1-aminoethylideneamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[3-[1-[2-(1-aminoethylideneamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylic acid is CC(N)=Nc1nccc(N2CCC(N3CC(CN4CCC(C(=O)O)CC4)OC3=O)CC2)n1.
What is the InChIKey of 1-[[3-[1-[2-(1-aminoethylideneamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is KYICCFSHIRLVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O4/c1-14(22)24-20-23-7-2-18(25-20)27-10-5-16(6-11-27)28-13-17(32-21(28)31)12-26-8-3-15(4-9-26)19(29)30/h2,7,15-17H,3-6,8-13H2,1H3,(H,29,30)(H2,22,23,24,25).
What are the key properties of 1-[[3-[1-[2-(1-aminoethylideneamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylic acid?
1-[[3-[1-[2-(1-aminoethylideneamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[1-[2-(1-aminoethylideneamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 54020103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).