N-[7-(hydroxyamino)-7-oxoheptyl]-2-(2-methyl-N-(2-methylphenyl)anilino)pyrimidine-5-carboxamide

C26H31N5O3 — CID 53340427

IUPACN-[7-(hydroxyamino)-7-oxoheptyl]-2-(2-methyl-N-(2-methylphenyl)anilino)pyrimidine-5-carboxamide
SMILESCc1ccccc1N(c1ncc(C(=O)NCCCCCCC(=O)NO)cn1)c1ccccc1C
InChIInChI=1S/C26H31N5O3/c1-19-11-6-8-13-22(19)31(23-14-9-7-12-20(23)2)26-28-17-21(18-29-26)25(33)27-16-10-4-3-5-15-24(32)30-34/h6-9,11-14,17-18,34H,3-5,10,15-16H2,1-2H3,(H,27,33)(H,30,32)
InChIKeyPOEQPDKKQWZSNW-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.75
Rot. Bonds11

About N-[7-(hydroxyamino)-7-oxoheptyl]-2-(2-methyl-N-(2-methylphenyl)anilino)pyrimidine-5-carboxamide

N-[7-(hydroxyamino)-7-oxoheptyl]-2-(2-methyl-N-(2-methylphenyl)anilino)pyrimidine-5-carboxamide (PubChem CID 53340427) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[7-(hydroxyamino)-7-oxoheptyl]-2-(2-methyl-N-(2-methylphenyl)anilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[7-(hydroxyamino)-7-oxoheptyl]-2-(2-methyl-N-(2-methylphenyl)anilino)pyrimidine-5-carboxamide
PubChem CID53340427
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC NameN-[7-(hydroxyamino)-7-oxoheptyl]-2-(2-methyl-N-(2-methylphenyl)anilino)pyrimidine-5-carboxamide
SMILESCc1ccccc1N(c1ncc(C(=O)NCCCCCCC(=O)NO)cn1)c1ccccc1C
InChIInChI=1S/C26H31N5O3/c1-19-11-6-8-13-22(19)31(23-14-9-7-12-20(23)2)26-28-17-21(18-29-26)25(33)27-16-10-4-3-5-15-24(32)30-34/h6-9,11-14,17-18,34H,3-5,10,15-16H2,1-2H3,(H,27,33)(H,30,32)
InChIKeyPOEQPDKKQWZSNW-UHFFFAOYSA-N
XLogP4.75
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.75
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-(2-methyl-N-(2-methylphenyl)anilino)pyrimidine-5-carboxamide?
The IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-2-(2-methyl-N-(2-methylphenyl)anilino)pyrimidine-5-carboxamide (CID 53340427) is N-[7-(hydroxyamino)-7-oxoheptyl]-2-(2-methyl-N-(2-methylphenyl)anilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[7-(hydroxyamino)-7-oxoheptyl]-2-(2-methyl-N-(2-methylphenyl)anilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-[7-(hydroxyamino)-7-oxoheptyl]-2-(2-methyl-N-(2-methylphenyl)anilino)pyrimidine-5-carboxamide is Cc1ccccc1N(c1ncc(C(=O)NCCCCCCC(=O)NO)cn1)c1ccccc1C.
What is the InChIKey of N-[7-(hydroxyamino)-7-oxoheptyl]-2-(2-methyl-N-(2-methylphenyl)anilino)pyrimidine-5-carboxamide?
The InChIKey is POEQPDKKQWZSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-19-11-6-8-13-22(19)31(23-14-9-7-12-20(23)2)26-28-17-21(18-29-26)25(33)27-16-10-4-3-5-15-24(32)30-34/h6-9,11-14,17-18,34H,3-5,10,15-16H2,1-2H3,(H,27,33)(H,30,32).
What are the key properties of N-[7-(hydroxyamino)-7-oxoheptyl]-2-(2-methyl-N-(2-methylphenyl)anilino)pyrimidine-5-carboxamide?
N-[7-(hydroxyamino)-7-oxoheptyl]-2-(2-methyl-N-(2-methylphenyl)anilino)pyrimidine-5-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 4.75, 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-(2-methyl-N-(2-methylphenyl)anilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 53340427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).