2-[2,6-di(propan-2-yl)anilino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide

C25H37N5O3 — CID 53340195

IUPAC2-[2,6-di(propan-2-yl)anilino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1Nc1ncc(C(=O)N(C)CCCCCCC(=O)NO)cn1
InChIInChI=1S/C25H37N5O3/c1-17(2)20-11-10-12-21(18(3)4)23(20)28-25-26-15-19(16-27-25)24(32)30(5)14-9-7-6-8-13-22(31)29-33/h10-12,15-18,33H,6-9,13-14H2,1-5H3,(H,29,31)(H,26,27,28)
InChIKeyBIXYUKUZWDXCLY-UHFFFAOYSA-N
MW455.60 g/mol
LogP4.99
Rot. Bonds12

About 2-[2,6-di(propan-2-yl)anilino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide

2-[2,6-di(propan-2-yl)anilino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide (PubChem CID 53340195) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)anilino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2,6-di(propan-2-yl)anilino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide
PubChem CID53340195
Molecular FormulaC25H37N5O3
Molecular Weight455.60 g/mol
Exact Mass455.29
IUPAC Name2-[2,6-di(propan-2-yl)anilino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1Nc1ncc(C(=O)N(C)CCCCCCC(=O)NO)cn1
InChIInChI=1S/C25H37N5O3/c1-17(2)20-11-10-12-21(18(3)4)23(20)28-25-26-15-19(16-27-25)24(32)30(5)14-9-7-6-8-13-22(31)29-33/h10-12,15-18,33H,6-9,13-14H2,1-5H3,(H,29,31)(H,26,27,28)
InChIKeyBIXYUKUZWDXCLY-UHFFFAOYSA-N
XLogP4.99
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.99
H-Bond Donors ≤ 53
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'}

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Related Compounds

Ricolinostat
CID 53340666
Acy-738
CID 57381425
2-[(4,4-difluoro-1-phenylcyclohexyl)amino]-N-hydroxypyrimidine-5-carboxamide
CID 91844718
4-[(4-{2-[(2,2-Dimethylpropyl)amino]-2-Oxoethyl}phenyl)amino]-2-Phenylpyrimidine-5-Carboxamide
CID 71741428
N-(cyanomethyl)-4-methyl-2-[3-(pyrimidin-5-yl)phenyl]pentanamide
CID 10902914
1-Pyrimidin-2-yl-piperidine-3-carboxylic acid (2-ethyl-phenyl)-amide
CID 3221260
1-Pyrimidin-2-yl-piperidine-3-carboxylic acid (2,4-dimethyl-phenyl)-amide
CID 3221266
2-Isopropyl-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (4-pyrimidin-5-yl-butyl)-amide
CID 13557486
2,3-Dimethyl-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (4-pyrimidin-5-yl-butyl)-amide
CID 13557499
6-(2,6-Dimethyl-phenyl)-8-methyl-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 44390953
2-((1-(3-fluorophenyl)cyclohexyl)amino)-N-hydroxypyrimidine-5-carboxamide
CID 57382288
6-[2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide
CID 142506119

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-di(propan-2-yl)anilino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-[2,6-di(propan-2-yl)anilino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide (CID 53340195) is 2-[2,6-di(propan-2-yl)anilino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2,6-di(propan-2-yl)anilino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[2,6-di(propan-2-yl)anilino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide is CC(C)c1cccc(C(C)C)c1Nc1ncc(C(=O)N(C)CCCCCCC(=O)NO)cn1.
What is the InChIKey of 2-[2,6-di(propan-2-yl)anilino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide?
The InChIKey is BIXYUKUZWDXCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-17(2)20-11-10-12-21(18(3)4)23(20)28-25-26-15-19(16-27-25)24(32)30(5)14-9-7-6-8-13-22(31)29-33/h10-12,15-18,33H,6-9,13-14H2,1-5H3,(H,29,31)(H,26,27,28).
What are the key properties of 2-[2,6-di(propan-2-yl)anilino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide?
2-[2,6-di(propan-2-yl)anilino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide has a molecular weight of 455.60 g/mol, XLogP of 4.99, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(propan-2-yl)anilino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 53340195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).