benzyl 5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C18H19N5O4 — CID 25190333

IUPACbenzyl 5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(NO)c1cnc(N2CC3CC2CN3C(=O)OCc2ccccc2)nc1
InChIInChI=1S/C18H19N5O4/c24-16(21-26)13-7-19-17(20-8-13)22-9-15-6-14(22)10-23(15)18(25)27-11-12-4-2-1-3-5-12/h1-5,7-8,14-15,26H,6,9-11H2,(H,21,24)
InChIKeyQDCGBCGCTLFTLE-UHFFFAOYSA-N
MW369.38 g/mol
LogP1.20
Rot. Bonds4

About benzyl 5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

benzyl 5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 25190333) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is benzyl 5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID25190333
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Namebenzyl 5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(NO)c1cnc(N2CC3CC2CN3C(=O)OCc2ccccc2)nc1
InChIInChI=1S/C18H19N5O4/c24-16(21-26)13-7-19-17(20-8-13)22-9-15-6-14(22)10-23(15)18(25)27-11-12-4-2-1-3-5-12/h1-5,7-8,14-15,26H,6,9-11H2,(H,21,24)
InChIKeyQDCGBCGCTLFTLE-UHFFFAOYSA-N
XLogP1.20
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

pyridin-3-ylmethyl (1S,4S)-5-(5-ethoxycarbonylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67006925
2-[(1S,4R)-5-(cyclohexanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide
CID 44538381
benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 19773719
benzyl (1R)-5-[2-[5-(hydroxycarbamoyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 143892303
benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-phenylpiperidine-1-carboxylate
CID 118005857
benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166058020
benzyl 2-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 91406208
(2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70468975
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
benzyl (1R,4R,5R)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 15428541
2-methylbutan-2-yl (1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 139298930
benzyl (2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 58908385

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of benzyl 5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 25190333) is benzyl 5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for benzyl 5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for benzyl 5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is O=C(NO)c1cnc(N2CC3CC2CN3C(=O)OCc2ccccc2)nc1.
What is the InChIKey of benzyl 5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QDCGBCGCTLFTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4/c24-16(21-26)13-7-19-17(20-8-13)22-9-15-6-14(22)10-23(15)18(25)27-11-12-4-2-1-3-5-12/h1-5,7-8,14-15,26H,6,9-11H2,(H,21,24).
What are the key properties of benzyl 5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
benzyl 5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 369.38 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 25190333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).