2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide

C20H27N5O3 — CID 53339306

IUPAC2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
SMILESCc1cccc(C)c1Nc1ncc(C(=O)NCCCCCCC(=O)NO)cn1
InChIInChI=1S/C20H27N5O3/c1-14-8-7-9-15(2)18(14)24-20-22-12-16(13-23-20)19(27)21-11-6-4-3-5-10-17(26)25-28/h7-9,12-13,28H,3-6,10-11H2,1-2H3,(H,21,27)(H,25,26)(H,22,23,24)
InChIKeyKPEBNCNUUOASPJ-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.02
Rot. Bonds10

About 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide

2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide (PubChem CID 53339306) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
PubChem CID53339306
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
SMILESCc1cccc(C)c1Nc1ncc(C(=O)NCCCCCCC(=O)NO)cn1
InChIInChI=1S/C20H27N5O3/c1-14-8-7-9-15(2)18(14)24-20-22-12-16(13-23-20)19(27)21-11-6-4-3-5-10-17(26)25-28/h7-9,12-13,28H,3-6,10-11H2,1-2H3,(H,21,27)(H,25,26)(H,22,23,24)
InChIKeyKPEBNCNUUOASPJ-UHFFFAOYSA-N
XLogP3.02
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.02
H-Bond Donors ≤ 54
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 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide (CID 53339306) is 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide is Cc1cccc(C)c1Nc1ncc(C(=O)NCCCCCCC(=O)NO)cn1.
What is the InChIKey of 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide?
The InChIKey is KPEBNCNUUOASPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-14-8-7-9-15(2)18(14)24-20-22-12-16(13-23-20)19(27)21-11-6-4-3-5-10-17(26)25-28/h7-9,12-13,28H,3-6,10-11H2,1-2H3,(H,21,27)(H,25,26)(H,22,23,24).
What are the key properties of 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide?
2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide has a molecular weight of 385.47 g/mol, XLogP of 3.02, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 53339306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).