4-[di(pyrimidin-2-yl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide

C23H27N7O3 — CID 53339180

IUPAC4-[di(pyrimidin-2-yl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
SMILESCN(CCCCCCC(=O)NO)C(=O)c1ccc(N(c2ncccn2)c2ncccn2)cc1
InChIInChI=1S/C23H27N7O3/c1-29(17-5-3-2-4-8-20(31)28-33)21(32)18-9-11-19(12-10-18)30(22-24-13-6-14-25-22)23-26-15-7-16-27-23/h6-7,9-16,33H,2-5,8,17H2,1H3,(H,28,31)
InChIKeySDXNBTGWYHCNKL-UHFFFAOYSA-N
MW449.52 g/mol
LogP3.26
Rot. Bonds11

About 4-[di(pyrimidin-2-yl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide

4-[di(pyrimidin-2-yl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide (PubChem CID 53339180) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is 4-[di(pyrimidin-2-yl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[di(pyrimidin-2-yl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
PubChem CID53339180
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Name4-[di(pyrimidin-2-yl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
SMILESCN(CCCCCCC(=O)NO)C(=O)c1ccc(N(c2ncccn2)c2ncccn2)cc1
InChIInChI=1S/C23H27N7O3/c1-29(17-5-3-2-4-8-20(31)28-33)21(32)18-9-11-19(12-10-18)30(22-24-13-6-14-25-22)23-26-15-7-16-27-23/h6-7,9-16,33H,2-5,8,17H2,1H3,(H,28,31)
InChIKeySDXNBTGWYHCNKL-UHFFFAOYSA-N
XLogP3.26
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-methyl-N-[7-(methylamino)-7-oxoheptyl]-4-(N-phenylanilino)benzamide
CID 90163549
N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-methoxy-1-pyridin-2-ylethyl)-N-methylbenzamide
CID 58536943
4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
CID 58536971
N-(5-chloropentyl)-N-methylquinoline-6-carboxamide
CID 107205485
4-(dimethylamino)-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
CID 3811
N-butyl-4-(diethylamino)-N-methylbenzamide
CID 78796145
N-[4-(diethylamino)phenyl]-N'-hydroxyoctanediamide
CID 166628013
4-bromo-N-(5-chloropentyl)-N,3-dimethylbenzamide
CID 107205681
N-[7-(hydroxyamino)-7-oxoheptyl]-4-(4-methoxy-N-(4-methoxyphenyl)anilino)benzamide
CID 53340782
N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-4-pyrimidin-2-ylbenzamide
CID 119059144
N-(5-bromopentyl)-N-methylbenzamide
CID 10356494
N-[7-(hydroxyamino)-7-oxoheptyl]-2-(2-methyl-N-(2-methylphenyl)anilino)pyrimidine-5-carboxamide
CID 53340427

Frequently Asked Questions

What is the IUPAC name of 4-[di(pyrimidin-2-yl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
The IUPAC name of 4-[di(pyrimidin-2-yl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide (CID 53339180) is 4-[di(pyrimidin-2-yl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide.
What is the SMILES notation for 4-[di(pyrimidin-2-yl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
The canonical SMILES for 4-[di(pyrimidin-2-yl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide is CN(CCCCCCC(=O)NO)C(=O)c1ccc(N(c2ncccn2)c2ncccn2)cc1.
What is the InChIKey of 4-[di(pyrimidin-2-yl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
The InChIKey is SDXNBTGWYHCNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-29(17-5-3-2-4-8-20(31)28-33)21(32)18-9-11-19(12-10-18)30(22-24-13-6-14-25-22)23-26-15-7-16-27-23/h6-7,9-16,33H,2-5,8,17H2,1H3,(H,28,31).
What are the key properties of 4-[di(pyrimidin-2-yl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide?
4-[di(pyrimidin-2-yl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide has a molecular weight of 449.52 g/mol, XLogP of 3.26, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[di(pyrimidin-2-yl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide is sourced from PubChem (CID 53339180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).