N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-pyrimidin-5-ylbenzamide

C16H18N4O4 — CID 89047931

IUPACN-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-pyrimidin-5-ylbenzamide
SMILESCC(C)(O)[C@H](NC(=O)c1ccc(-c2cncnc2)cc1)C(=O)NO
InChIInChI=1S/C16H18N4O4/c1-16(2,23)13(15(22)20-24)19-14(21)11-5-3-10(4-6-11)12-7-17-9-18-8-12/h3-9,13,23-24H,1-2H3,(H,19,21)(H,20,22)/t13-/m1/s1
InChIKeyHCRJEOKMFIUXRV-CYBMUJFWSA-N
MW330.34 g/mol
LogP0.52
Rot. Bonds5

About N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-pyrimidin-5-ylbenzamide

N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-pyrimidin-5-ylbenzamide (PubChem CID 89047931) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-pyrimidin-5-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-pyrimidin-5-ylbenzamide
PubChem CID89047931
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC NameN-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-pyrimidin-5-ylbenzamide
SMILESCC(C)(O)[C@H](NC(=O)c1ccc(-c2cncnc2)cc1)C(=O)NO
InChIInChI=1S/C16H18N4O4/c1-16(2,23)13(15(22)20-24)19-14(21)11-5-3-10(4-6-11)12-7-17-9-18-8-12/h3-9,13,23-24H,1-2H3,(H,19,21)(H,20,22)/t13-/m1/s1
InChIKeyHCRJEOKMFIUXRV-CYBMUJFWSA-N
XLogP0.52
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.52
H-Bond Donors ≤ 54
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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Related Compounds

4-ethoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 89072027
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzamide
CID 59417011
N-[(2S)-1-methoxypropan-2-yl]-4-pyrimidin-5-ylbenzamide
CID 126441503
4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 59323933
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide
CID 59417202
4-(3,5-difluorophenyl)-N-[1,1,1-trifluoro-3-(hydroxyamino)-3-oxopropan-2-yl]benzamide
CID 59162848
4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 118161145
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-pyridin-4-ylbenzamide
CID 89048095
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(2-fluoroethylamino)methyl]phenyl]benzamide
CID 122494434
N-propan-2-yl-4-pyridin-4-ylbenzamide
CID 18337148
N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-pyrimidin-5-ylbenzamide
CID 119066722
N-(4-methyl-1,3-thiazol-2-yl)-4-pyrimidin-5-ylbenzamide
CID 56857360

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-pyrimidin-5-ylbenzamide?
The IUPAC name of N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-pyrimidin-5-ylbenzamide (CID 89047931) is N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-pyrimidin-5-ylbenzamide.
What is the SMILES notation for N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-pyrimidin-5-ylbenzamide?
The canonical SMILES for N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-pyrimidin-5-ylbenzamide is CC(C)(O)[C@H](NC(=O)c1ccc(-c2cncnc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-pyrimidin-5-ylbenzamide?
The InChIKey is HCRJEOKMFIUXRV-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-16(2,23)13(15(22)20-24)19-14(21)11-5-3-10(4-6-11)12-7-17-9-18-8-12/h3-9,13,23-24H,1-2H3,(H,19,21)(H,20,22)/t13-/m1/s1.
What are the key properties of N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-pyrimidin-5-ylbenzamide?
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-pyrimidin-5-ylbenzamide has a molecular weight of 330.34 g/mol, XLogP of 0.52, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-pyrimidin-5-ylbenzamide is sourced from PubChem (CID 89047931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).