N-[7-(hydroxyamino)-7-oxoheptyl]-N-methyl-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide

C23H33N5O3 — CID 53339183

IUPACN-[7-(hydroxyamino)-7-oxoheptyl]-N-methyl-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide
SMILESCC(C)c1ccccc1N(C)c1ncc(C(=O)N(C)CCCCCCC(=O)NO)cn1
InChIInChI=1S/C23H33N5O3/c1-17(2)19-11-8-9-12-20(19)28(4)23-24-15-18(16-25-23)22(30)27(3)14-10-6-5-7-13-21(29)26-31/h8-9,11-12,15-17,31H,5-7,10,13-14H2,1-4H3,(H,26,29)
InChIKeyAHZJKHWOBWPQET-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.90
Rot. Bonds11

About N-[7-(hydroxyamino)-7-oxoheptyl]-N-methyl-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide

N-[7-(hydroxyamino)-7-oxoheptyl]-N-methyl-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide (PubChem CID 53339183) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[7-(hydroxyamino)-7-oxoheptyl]-N-methyl-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[7-(hydroxyamino)-7-oxoheptyl]-N-methyl-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide
PubChem CID53339183
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC NameN-[7-(hydroxyamino)-7-oxoheptyl]-N-methyl-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide
SMILESCC(C)c1ccccc1N(C)c1ncc(C(=O)N(C)CCCCCCC(=O)NO)cn1
InChIInChI=1S/C23H33N5O3/c1-17(2)19-11-8-9-12-20(19)28(4)23-24-15-18(16-25-23)22(30)27(3)14-10-6-5-7-13-21(29)26-31/h8-9,11-12,15-17,31H,5-7,10,13-14H2,1-4H3,(H,26,29)
InChIKeyAHZJKHWOBWPQET-UHFFFAOYSA-N
XLogP3.90
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.90
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-N-methyl-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-N-methyl-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide (CID 53339183) is N-[7-(hydroxyamino)-7-oxoheptyl]-N-methyl-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[7-(hydroxyamino)-7-oxoheptyl]-N-methyl-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-[7-(hydroxyamino)-7-oxoheptyl]-N-methyl-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide is CC(C)c1ccccc1N(C)c1ncc(C(=O)N(C)CCCCCCC(=O)NO)cn1.
What is the InChIKey of N-[7-(hydroxyamino)-7-oxoheptyl]-N-methyl-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is AHZJKHWOBWPQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-17(2)19-11-8-9-12-20(19)28(4)23-24-15-18(16-25-23)22(30)27(3)14-10-6-5-7-13-21(29)26-31/h8-9,11-12,15-17,31H,5-7,10,13-14H2,1-4H3,(H,26,29).
What are the key properties of N-[7-(hydroxyamino)-7-oxoheptyl]-N-methyl-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide?
N-[7-(hydroxyamino)-7-oxoheptyl]-N-methyl-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(hydroxyamino)-7-oxoheptyl]-N-methyl-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 53339183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).