2-[2-[(2-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylpropanoyl)amino]ethylamino]-N-hydroxypyrimidine-5-carboxamide

C22H27N5O3 — CID 123942638

IUPAC2-[2-[(2-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylpropanoyl)amino]ethylamino]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(NCCNC(=O)C(CC2C=CC=CC2)C2=CCCC=C2)nc1
InChIInChI=1S/C22H27N5O3/c28-20(27-30)18-14-25-22(26-15-18)24-12-11-23-21(29)19(17-9-5-2-6-10-17)13-16-7-3-1-4-8-16/h1,3-5,7,9-10,14-16,19,30H,2,6,8,11-13H2,(H,23,29)(H,27,28)(H,24,25,26)
InChIKeyMMYUQXOUVDGUJI-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.54
Rot. Bonds9

About 2-[2-[(2-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylpropanoyl)amino]ethylamino]-N-hydroxypyrimidine-5-carboxamide

2-[2-[(2-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylpropanoyl)amino]ethylamino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 123942638) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[2-[(2-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylpropanoyl)amino]ethylamino]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-[(2-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylpropanoyl)amino]ethylamino]-N-hydroxypyrimidine-5-carboxamide
PubChem CID123942638
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name2-[2-[(2-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylpropanoyl)amino]ethylamino]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(NCCNC(=O)C(CC2C=CC=CC2)C2=CCCC=C2)nc1
InChIInChI=1S/C22H27N5O3/c28-20(27-30)18-14-25-22(26-15-18)24-12-11-23-21(29)19(17-9-5-2-6-10-17)13-16-7-3-1-4-8-16/h1,3-5,7,9-10,14-16,19,30H,2,6,8,11-13H2,(H,23,29)(H,27,28)(H,24,25,26)
InChIKeyMMYUQXOUVDGUJI-UHFFFAOYSA-N
XLogP2.54
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[(2-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylpropanoyl)amino]ethylamino]-N-hydroxypyrimidine-5-carboxamide with MolForge

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Related Compounds

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
2-[2-(2,6-dichlorophenyl)ethylamino]-N-hydroxypyrimidine-5-carboxamide
CID 57381421
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate
CID 135268117
2-[(2-chlorophenyl)methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 57380747
N-[2-(cyclohexen-1-yl)ethyl]-2-(propylamino)pyrimidine-5-carboxamide
CID 109246675
N-cyclopentyl-2-[2-(dimethylamino)ethylamino]pyrimidine-5-carboxamide
CID 109249531
N,N-dipropyl-2-(propylamino)pyrimidine-5-carboxamide
CID 109246750
2-[2-(dimethylamino)ethylamino]-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide
CID 109252856
tert-butyl (1R,4S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 44538484
N-(4-propan-2-ylphenyl)-2-(propylamino)pyrimidine-5-carboxamide
CID 109246773
2-(butylamino)-N-(3,5-dichlorophenyl)pyrimidine-5-carboxamide
CID 109248417
N-benzyl-N-methyl-2-(propylamino)pyrimidine-5-carboxamide
CID 109246693

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylpropanoyl)amino]ethylamino]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[2-[(2-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylpropanoyl)amino]ethylamino]-N-hydroxypyrimidine-5-carboxamide (CID 123942638) is 2-[2-[(2-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylpropanoyl)amino]ethylamino]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-[(2-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylpropanoyl)amino]ethylamino]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-[(2-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylpropanoyl)amino]ethylamino]-N-hydroxypyrimidine-5-carboxamide is O=C(NO)c1cnc(NCCNC(=O)C(CC2C=CC=CC2)C2=CCCC=C2)nc1.
What is the InChIKey of 2-[2-[(2-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylpropanoyl)amino]ethylamino]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is MMYUQXOUVDGUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c28-20(27-30)18-14-25-22(26-15-18)24-12-11-23-21(29)19(17-9-5-2-6-10-17)13-16-7-3-1-4-8-16/h1,3-5,7,9-10,14-16,19,30H,2,6,8,11-13H2,(H,23,29)(H,27,28)(H,24,25,26).
What are the key properties of 2-[2-[(2-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylpropanoyl)amino]ethylamino]-N-hydroxypyrimidine-5-carboxamide?
2-[2-[(2-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylpropanoyl)amino]ethylamino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 2.54, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylpropanoyl)amino]ethylamino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 123942638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).