2-[4-[(E,2S)-4-cyclohexa-1,5-dien-1-yl-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide

C19H25N5O3 — CID 143172402

IUPAC2-[4-[(E,2S)-4-cyclohexa-1,5-dien-1-yl-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCN([C@@H](/C=C/C3=CCCC=C3)CO)CC2)nc1
InChIInChI=1S/C19H25N5O3/c25-14-17(7-6-15-4-2-1-3-5-15)23-8-10-24(11-9-23)19-20-12-16(13-21-19)18(26)22-27/h2,4-7,12-13,17,25,27H,1,3,8-11,14H2,(H,22,26)/b7-6+/t17-/m0/s1
InChIKeyGBMUKQMYJBEEHC-LXXRFIIISA-N
MW371.44 g/mol
LogP0.91
Rot. Bonds6

About 2-[4-[(E,2S)-4-cyclohexa-1,5-dien-1-yl-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide

2-[4-[(E,2S)-4-cyclohexa-1,5-dien-1-yl-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 143172402) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[4-[(E,2S)-4-cyclohexa-1,5-dien-1-yl-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(E,2S)-4-cyclohexa-1,5-dien-1-yl-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
PubChem CID143172402
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name2-[4-[(E,2S)-4-cyclohexa-1,5-dien-1-yl-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCN([C@@H](/C=C/C3=CCCC=C3)CO)CC2)nc1
InChIInChI=1S/C19H25N5O3/c25-14-17(7-6-15-4-2-1-3-5-15)23-8-10-24(11-9-23)19-20-12-16(13-21-19)18(26)22-27/h2,4-7,12-13,17,25,27H,1,3,8-11,14H2,(H,22,26)/b7-6+/t17-/m0/s1
InChIKeyGBMUKQMYJBEEHC-LXXRFIIISA-N
XLogP0.91
TPSA101.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-[4-[(E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 46225969
2-[4-[(E)-4-(4-chlorophenyl)-1-morpholin-4-ylbut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 58896200
2-[4-(1-hydroxy-4-phenylbut-3-en-2-yl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 76789333
N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(E)-4-cyclohexa-1,5-dien-1-yl-2-(1,3-dioxoisoindol-2-yl)but-3-enyl]piperazin-1-yl]pyrimidine-5-carboxamide
CID 143507235
N-ethyl-2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide
CID 143172396
2-[4-[4-(4-chlorophenyl)-1-morpholin-4-ylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 76789353
N-[1-[2-[4-[(E)-1-phenylpent-1-en-3-yl]piperazin-1-yl]pyrimidin-5-yl]ethenyl]hydroxylamine
CID 143172366
2-[2-[(2-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylpropanoyl)amino]ethylamino]-N-hydroxypyrimidine-5-carboxamide
CID 123942638
ethyl 2-[4-[(E)-1-morpholin-4-yl-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 58450444
2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 58896212
ethyl 2-[4-[(E)-1-(4-methylpiperazin-1-yl)-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 58450434
(2S)-2-[[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 24984862

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E,2S)-4-cyclohexa-1,5-dien-1-yl-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[(E,2S)-4-cyclohexa-1,5-dien-1-yl-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide (CID 143172402) is 2-[4-[(E,2S)-4-cyclohexa-1,5-dien-1-yl-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[(E,2S)-4-cyclohexa-1,5-dien-1-yl-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[(E,2S)-4-cyclohexa-1,5-dien-1-yl-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide is O=C(NO)c1cnc(N2CCN([C@@H](/C=C/C3=CCCC=C3)CO)CC2)nc1.
What is the InChIKey of 2-[4-[(E,2S)-4-cyclohexa-1,5-dien-1-yl-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is GBMUKQMYJBEEHC-LXXRFIIISA-N. The full InChI is InChI=1S/C19H25N5O3/c25-14-17(7-6-15-4-2-1-3-5-15)23-8-10-24(11-9-23)19-20-12-16(13-21-19)18(26)22-27/h2,4-7,12-13,17,25,27H,1,3,8-11,14H2,(H,22,26)/b7-6+/t17-/m0/s1.
What are the key properties of 2-[4-[(E,2S)-4-cyclohexa-1,5-dien-1-yl-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
2-[4-[(E,2S)-4-cyclohexa-1,5-dien-1-yl-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E,2S)-4-cyclohexa-1,5-dien-1-yl-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 143172402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).