N-hydroxy-2-[(1S,4S)-5-[3-[methyl(2-oxoethyl)amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide

C19H22N6O3 — CID 150726812

IUPACN-hydroxy-2-[(1S,4S)-5-[3-[methyl(2-oxoethyl)amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide
SMILESCN(CC=O)c1cccc(N2C[C@@H]3C[C@H]2CN3c2ncc(C(=O)NO)cn2)c1
InChIInChI=1S/C19H22N6O3/c1-23(5-6-26)14-3-2-4-15(7-14)24-11-17-8-16(24)12-25(17)19-20-9-13(10-21-19)18(27)22-28/h2-4,6-7,9-10,16-17,28H,5,8,11-12H2,1H3,(H,22,27)/t16-,17-/m0/s1
InChIKeyJQZNKNVOUMIBAQ-IRXDYDNUSA-N
MW382.42 g/mol
LogP0.70
Rot. Bonds6

About N-hydroxy-2-[(1S,4S)-5-[3-[methyl(2-oxoethyl)amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide

N-hydroxy-2-[(1S,4S)-5-[3-[methyl(2-oxoethyl)amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide (PubChem CID 150726812) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-hydroxy-2-[(1S,4S)-5-[3-[methyl(2-oxoethyl)amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[(1S,4S)-5-[3-[methyl(2-oxoethyl)amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide
PubChem CID150726812
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC NameN-hydroxy-2-[(1S,4S)-5-[3-[methyl(2-oxoethyl)amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide
SMILESCN(CC=O)c1cccc(N2C[C@@H]3C[C@H]2CN3c2ncc(C(=O)NO)cn2)c1
InChIInChI=1S/C19H22N6O3/c1-23(5-6-26)14-3-2-4-15(7-14)24-11-17-8-16(24)12-25(17)19-20-9-13(10-21-19)18(27)22-28/h2-4,6-7,9-10,16-17,28H,5,8,11-12H2,1H3,(H,22,27)/t16-,17-/m0/s1
InChIKeyJQZNKNVOUMIBAQ-IRXDYDNUSA-N
XLogP0.70
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-2-[5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide
CID 25190149
N-hydroxy-2-[(1S,4R)-5-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide
CID 44538487
N-hydroxy-2-[(1R,4R)-5-[4-(trifluoromethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide
CID 59783770
benzyl 5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 25190333
tert-butyl (1R,4S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 44538484
2-[(4S)-5-(cyclohexanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide
CID 87368073
2-[(1S,4R)-5-(cyclohexanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide
CID 44538381
N-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide
CID 75045116
oxan-4-yl (1R,4R)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59783797
6-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-hydroxypyridine-3-carboxamide
CID 88883960
2-fluoro-N-hydroxy-4-[(1S,4S)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide
CID 88883805
N-hydroxy-2-[methyl(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)amino]pyrimidine-5-carboxamide
CID 59783464

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[(1S,4S)-5-[3-[methyl(2-oxoethyl)amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-hydroxy-2-[(1S,4S)-5-[3-[methyl(2-oxoethyl)amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide (CID 150726812) is N-hydroxy-2-[(1S,4S)-5-[3-[methyl(2-oxoethyl)amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[(1S,4S)-5-[3-[methyl(2-oxoethyl)amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[(1S,4S)-5-[3-[methyl(2-oxoethyl)amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide is CN(CC=O)c1cccc(N2C[C@@H]3C[C@H]2CN3c2ncc(C(=O)NO)cn2)c1.
What is the InChIKey of N-hydroxy-2-[(1S,4S)-5-[3-[methyl(2-oxoethyl)amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide?
The InChIKey is JQZNKNVOUMIBAQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-23(5-6-26)14-3-2-4-15(7-14)24-11-17-8-16(24)12-25(17)19-20-9-13(10-21-19)18(27)22-28/h2-4,6-7,9-10,16-17,28H,5,8,11-12H2,1H3,(H,22,27)/t16-,17-/m0/s1.
What are the key properties of N-hydroxy-2-[(1S,4S)-5-[3-[methyl(2-oxoethyl)amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide?
N-hydroxy-2-[(1S,4S)-5-[3-[methyl(2-oxoethyl)amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide has a molecular weight of 382.42 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[(1S,4S)-5-[3-[methyl(2-oxoethyl)amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 150726812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).