N-hydroxy-2-[4-[(E)-1-morpholin-4-yl-1-oxo-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide

C23H28N6O4 — CID 46225968

IUPACN-hydroxy-2-[4-[(E)-1-morpholin-4-yl-1-oxo-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCN(C(/C=C/c3ccccc3)C(=O)N3CCOCC3)CC2)nc1
InChIInChI=1S/C23H28N6O4/c30-21(26-32)19-16-24-23(25-17-19)29-10-8-27(9-11-29)20(7-6-18-4-2-1-3-5-18)22(31)28-12-14-33-15-13-28/h1-7,16-17,20,32H,8-15H2,(H,26,30)/b7-6+
InChIKeyWDNIARNXVUISAD-VOTSOKGWSA-N
MW452.52 g/mol
LogP0.66
Rot. Bonds6

About N-hydroxy-2-[4-[(E)-1-morpholin-4-yl-1-oxo-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide

N-hydroxy-2-[4-[(E)-1-morpholin-4-yl-1-oxo-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 46225968) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is N-hydroxy-2-[4-[(E)-1-morpholin-4-yl-1-oxo-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[4-[(E)-1-morpholin-4-yl-1-oxo-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide
PubChem CID46225968
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC NameN-hydroxy-2-[4-[(E)-1-morpholin-4-yl-1-oxo-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCN(C(/C=C/c3ccccc3)C(=O)N3CCOCC3)CC2)nc1
InChIInChI=1S/C23H28N6O4/c30-21(26-32)19-16-24-23(25-17-19)29-10-8-27(9-11-29)20(7-6-18-4-2-1-3-5-18)22(31)28-12-14-33-15-13-28/h1-7,16-17,20,32H,8-15H2,(H,26,30)/b7-6+
InChIKeyWDNIARNXVUISAD-VOTSOKGWSA-N
XLogP0.66
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[4-[(E)-1-morpholin-4-yl-1-oxo-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-hydroxy-2-[4-[(E)-1-morpholin-4-yl-1-oxo-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide (CID 46225968) is N-hydroxy-2-[4-[(E)-1-morpholin-4-yl-1-oxo-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[4-[(E)-1-morpholin-4-yl-1-oxo-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[4-[(E)-1-morpholin-4-yl-1-oxo-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide is O=C(NO)c1cnc(N2CCN(C(/C=C/c3ccccc3)C(=O)N3CCOCC3)CC2)nc1.
What is the InChIKey of N-hydroxy-2-[4-[(E)-1-morpholin-4-yl-1-oxo-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is WDNIARNXVUISAD-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H28N6O4/c30-21(26-32)19-16-24-23(25-17-19)29-10-8-27(9-11-29)20(7-6-18-4-2-1-3-5-18)22(31)28-12-14-33-15-13-28/h1-7,16-17,20,32H,8-15H2,(H,26,30)/b7-6+.
What are the key properties of N-hydroxy-2-[4-[(E)-1-morpholin-4-yl-1-oxo-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide?
N-hydroxy-2-[4-[(E)-1-morpholin-4-yl-1-oxo-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 452.52 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[4-[(E)-1-morpholin-4-yl-1-oxo-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 46225968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).