N-hydroxy-2-[(1S,4R)-5-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide

C17H19N5O2 — CID 44538487

IUPACN-hydroxy-2-[(1S,4R)-5-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide
SMILESCc1ccccc1N1C[C@@H]2C[C@@H]1CN2c1ncc(C(=O)NO)cn1
InChIInChI=1S/C17H19N5O2/c1-11-4-2-3-5-15(11)21-9-14-6-13(21)10-22(14)17-18-7-12(8-19-17)16(23)20-24/h2-5,7-8,13-14,24H,6,9-10H2,1H3,(H,20,23)/t13-,14+/m1/s1
InChIKeyLEJIILHSPKCFAY-KGLIPLIRSA-N
MW325.37 g/mol
LogP1.37
Rot. Bonds3

About N-hydroxy-2-[(1S,4R)-5-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide

N-hydroxy-2-[(1S,4R)-5-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide (PubChem CID 44538487) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is N-hydroxy-2-[(1S,4R)-5-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[(1S,4R)-5-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide
PubChem CID44538487
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC NameN-hydroxy-2-[(1S,4R)-5-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide
SMILESCc1ccccc1N1C[C@@H]2C[C@@H]1CN2c1ncc(C(=O)NO)cn1
InChIInChI=1S/C17H19N5O2/c1-11-4-2-3-5-15(11)21-9-14-6-13(21)10-22(14)17-18-7-12(8-19-17)16(23)20-24/h2-5,7-8,13-14,24H,6,9-10H2,1H3,(H,20,23)/t13-,14+/m1/s1
InChIKeyLEJIILHSPKCFAY-KGLIPLIRSA-N
XLogP1.37
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.37
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 N-hydroxy-2-[(1S,4R)-5-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-hydroxy-2-[(1S,4R)-5-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide (CID 44538487) is N-hydroxy-2-[(1S,4R)-5-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[(1S,4R)-5-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[(1S,4R)-5-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide is Cc1ccccc1N1C[C@@H]2C[C@@H]1CN2c1ncc(C(=O)NO)cn1.
What is the InChIKey of N-hydroxy-2-[(1S,4R)-5-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide?
The InChIKey is LEJIILHSPKCFAY-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-11-4-2-3-5-15(11)21-9-14-6-13(21)10-22(14)17-18-7-12(8-19-17)16(23)20-24/h2-5,7-8,13-14,24H,6,9-10H2,1H3,(H,20,23)/t13-,14+/m1/s1.
What are the key properties of N-hydroxy-2-[(1S,4R)-5-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide?
N-hydroxy-2-[(1S,4R)-5-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide has a molecular weight of 325.37 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[(1S,4R)-5-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 44538487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).