N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyrimidine-4-carboxamide

C12H14N6O3 — CID 166061076

IUPACN-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyrimidine-4-carboxamide
SMILES[H]/N=C(\NC(=O)c1ccncn1)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C12H14N6O3/c13-10(16-11(19)8-3-4-14-6-15-8)9-2-1-7-5-17(9)12(20)18(7)21/h3-4,6-7,9,21H,1-2,5H2,(H2,13,16,19)/t7-,9+/m1/s1
InChIKeyPRBDLWHLJQPMJV-APPZFPTMSA-N
MW290.28 g/mol
LogP-0.16
Rot. Bonds2

About N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyrimidine-4-carboxamide

N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyrimidine-4-carboxamide (PubChem CID 166061076) has the molecular formula C12H14N6O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyrimidine-4-carboxamide
PubChem CID166061076
Molecular FormulaC12H14N6O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC NameN-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyrimidine-4-carboxamide
SMILES[H]/N=C(\NC(=O)c1ccncn1)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C12H14N6O3/c13-10(16-11(19)8-3-4-14-6-15-8)9-2-1-7-5-17(9)12(20)18(7)21/h3-4,6-7,9,21H,1-2,5H2,(H2,13,16,19)/t7-,9+/m1/s1
InChIKeyPRBDLWHLJQPMJV-APPZFPTMSA-N
XLogP-0.16
TPSA122.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]amino]-3-oxopropyl]carbamate
CID 162624448
[(2S,5R)-7-oxo-2-[N'-(pyrimidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166061108
[(2S,5R)-2-[N-(5,6-difluoropyridine-2-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348577
(2S,5R)-6-hydroxy-7-oxo-N-pyridin-3-yl-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 140934808
sodium [(2S,5R)-7-oxo-2-[N-(3-pyridin-2-ylpropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 166061172
sodium [(2S,5R)-7-oxo-2-[N-[6-(trifluoromethyl)pyridine-3-carbonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 166061152
(2S,5R)-6-hydroxy-7-oxo-N-(1H-pyrrol-3-yloxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 141438273
(2S,5R)-N'-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694070
(2S,5R)-6-hydroxy-7-oxo-N-phenacyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 159702913
sodium [(2S,5R)-2-[N-(2-imidazol-1-ylacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 162624481
(2S)-6-hydroxy-N'-methylsulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 90228992
N-(2-fluorocyclopentyl)pyrimidine-4-carboxamide
CID 126856421

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyrimidine-4-carboxamide (CID 166061076) is N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyrimidine-4-carboxamide is [H]/N=C(\NC(=O)c1ccncn1)[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyrimidine-4-carboxamide?
The InChIKey is PRBDLWHLJQPMJV-APPZFPTMSA-N. The full InChI is InChI=1S/C12H14N6O3/c13-10(16-11(19)8-3-4-14-6-15-8)9-2-1-7-5-17(9)12(20)18(7)21/h3-4,6-7,9,21H,1-2,5H2,(H2,13,16,19)/t7-,9+/m1/s1.
What are the key properties of N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyrimidine-4-carboxamide?
N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyrimidine-4-carboxamide has a molecular weight of 290.28 g/mol, XLogP of -0.16, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 166061076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).