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

C22H31N5O3 — CID 53339062

IUPACN-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide
SMILESCC(C)c1ccccc1N(C)c1ncc(C(=O)NCCCCCCC(=O)NO)cn1
InChIInChI=1S/C22H31N5O3/c1-16(2)18-10-7-8-11-19(18)27(3)22-24-14-17(15-25-22)21(29)23-13-9-5-4-6-12-20(28)26-30/h7-8,10-11,14-16,30H,4-6,9,12-13H2,1-3H3,(H,23,29)(H,26,28)
InChIKeyUQOUESVIHLJTMM-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.55
Rot. Bonds11

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

N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide (PubChem CID 53339062) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide
PubChem CID53339062
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC NameN-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide
SMILESCC(C)c1ccccc1N(C)c1ncc(C(=O)NCCCCCCC(=O)NO)cn1
InChIInChI=1S/C22H31N5O3/c1-16(2)18-10-7-8-11-19(18)27(3)22-24-14-17(15-25-22)21(29)23-13-9-5-4-6-12-20(28)26-30/h7-8,10-11,14-16,30H,4-6,9,12-13H2,1-3H3,(H,23,29)(H,26,28)
InChIKeyUQOUESVIHLJTMM-UHFFFAOYSA-N
XLogP3.55
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide (CID 53339062) is N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide is CC(C)c1ccccc1N(C)c1ncc(C(=O)NCCCCCCC(=O)NO)cn1.
What is the InChIKey of N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is UQOUESVIHLJTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-16(2)18-10-7-8-11-19(18)27(3)22-24-14-17(15-25-22)21(29)23-13-9-5-4-6-12-20(28)26-30/h7-8,10-11,14-16,30H,4-6,9,12-13H2,1-3H3,(H,23,29)(H,26,28).
What are the key properties of N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide?
N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 3.55, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-methyl-2-propan-2-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 53339062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).