N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]benzamide

C26H32N6O3 — CID 175168995

IUPACN-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]benzamide
SMILESCc1cccc(Nc2nc(Nc3ccc(C(=O)NCCCCCCC(=O)NO)cc3)ncc2C)c1
InChIInChI=1S/C26H32N6O3/c1-18-8-7-9-22(16-18)29-24-19(2)17-28-26(31-24)30-21-13-11-20(12-14-21)25(34)27-15-6-4-3-5-10-23(33)32-35/h7-9,11-14,16-17,35H,3-6,10,15H2,1-2H3,(H,27,34)(H,32,33)(H2,28,29,30,31)
InChIKeyXLHKZLVHZUDEMJ-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.77
Rot. Bonds12

About N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]benzamide

N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]benzamide (PubChem CID 175168995) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]benzamide
PubChem CID175168995
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC NameN-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]benzamide
SMILESCc1cccc(Nc2nc(Nc3ccc(C(=O)NCCCCCCC(=O)NO)cc3)ncc2C)c1
InChIInChI=1S/C26H32N6O3/c1-18-8-7-9-22(16-18)29-24-19(2)17-28-26(31-24)30-21-13-11-20(12-14-21)25(34)27-15-6-4-3-5-10-23(33)32-35/h7-9,11-14,16-17,35H,3-6,10,15H2,1-2H3,(H,27,34)(H,32,33)(H2,28,29,30,31)
InChIKeyXLHKZLVHZUDEMJ-UHFFFAOYSA-N
XLogP4.77
TPSA128.27 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

4-[[4-(4-chloro-3-methylanilino)-5-methylpyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
CID 175168984
N-[4-[[5-chloro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
CID 164610605
N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 138729673
N-[7-(hydroxyamino)-7-oxoheptyl]-4-(methylamino)benzamide
CID 122548362
1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 5271605
4-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]-N-hydroxybutanamide
CID 166068658
N'-hydroxy-N-[4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]octanediamide
CID 164622765
N'-hydroxy-N-[4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]octanediamide
CID 164616173
4-N,5-dimethyl-2-N-(3-methylphenyl)pyrimidine-2,4-diamine;ethane
CID 91476448
1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
CID 44594831
2-(3-methylanilino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 109259417
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719

Frequently Asked Questions

What is the IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]benzamide (CID 175168995) is N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]benzamide is Cc1cccc(Nc2nc(Nc3ccc(C(=O)NCCCCCCC(=O)NO)cc3)ncc2C)c1.
What is the InChIKey of N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]benzamide?
The InChIKey is XLHKZLVHZUDEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-18-8-7-9-22(16-18)29-24-19(2)17-28-26(31-24)30-21-13-11-20(12-14-21)25(34)27-15-6-4-3-5-10-23(33)32-35/h7-9,11-14,16-17,35H,3-6,10,15H2,1-2H3,(H,27,34)(H,32,33)(H2,28,29,30,31).
What are the key properties of N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]benzamide?
N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]benzamide has a molecular weight of 476.58 g/mol, XLogP of 4.77, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 175168995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).