2-[(1S,4R)-5-(cyclohexanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide

C17H23N5O3 — CID 44538381

IUPAC2-[(1S,4R)-5-(cyclohexanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2C[C@H]3C[C@H]2CN3C(=O)C2CCCCC2)nc1
InChIInChI=1S/C17H23N5O3/c23-15(20-25)12-7-18-17(19-8-12)22-10-13-6-14(22)9-21(13)16(24)11-4-2-1-3-5-11/h7-8,11,13-14,25H,1-6,9-10H2,(H,20,23)/t13-,14+/m1/s1
InChIKeyLINPEEFLDYRZEN-KGLIPLIRSA-N
MW345.40 g/mol
LogP0.97
Rot. Bonds3

About 2-[(1S,4R)-5-(cyclohexanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide

2-[(1S,4R)-5-(cyclohexanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 44538381) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[(1S,4R)-5-(cyclohexanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1S,4R)-5-(cyclohexanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide
PubChem CID44538381
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name2-[(1S,4R)-5-(cyclohexanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2C[C@H]3C[C@H]2CN3C(=O)C2CCCCC2)nc1
InChIInChI=1S/C17H23N5O3/c23-15(20-25)12-7-18-17(19-8-12)22-10-13-6-14(22)9-21(13)16(24)11-4-2-1-3-5-11/h7-8,11,13-14,25H,1-6,9-10H2,(H,20,23)/t13-,14+/m1/s1
InChIKeyLINPEEFLDYRZEN-KGLIPLIRSA-N
XLogP0.97
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R)-5-(cyclohexanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[(1S,4R)-5-(cyclohexanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide (CID 44538381) is 2-[(1S,4R)-5-(cyclohexanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1S,4R)-5-(cyclohexanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1S,4R)-5-(cyclohexanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide is O=C(NO)c1cnc(N2C[C@H]3C[C@H]2CN3C(=O)C2CCCCC2)nc1.
What is the InChIKey of 2-[(1S,4R)-5-(cyclohexanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is LINPEEFLDYRZEN-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H23N5O3/c23-15(20-25)12-7-18-17(19-8-12)22-10-13-6-14(22)9-21(13)16(24)11-4-2-1-3-5-11/h7-8,11,13-14,25H,1-6,9-10H2,(H,20,23)/t13-,14+/m1/s1.
What are the key properties of 2-[(1S,4R)-5-(cyclohexanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide?
2-[(1S,4R)-5-(cyclohexanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 345.40 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R)-5-(cyclohexanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 44538381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).