2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide;methane;methyl 7-[[2-(2,6-dimethylanilino)pyrimidine-5-carbonyl]-methylamino]heptanoate

C44H63N9O6 — CID 158450901

IUPAC2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide;methane;methyl 7-[[2-(2,6-dimethylanilino)pyrimidine-5-carbonyl]-methylamino]heptanoate
SMILESC.COC(=O)CCCCCCN(C)C(=O)c1cnc(Nc2c(C)cccc2C)nc1.Cc1cccc(C)c1Nc1ncc(C(=O)N(C)CCCCCCC(=O)NO)cn1
InChIInChI=1S/C22H30N4O3.C21H29N5O3.CH4/c1-16-10-9-11-17(2)20(16)25-22-23-14-18(15-24-22)21(28)26(3)13-8-6-5-7-12-19(27)29-4;1-15-9-8-10-16(2)19(15)24-21-22-13-17(14-23-21)20(28)26(3)12-7-5-4-6-11-18(27)25-29;/h9-11,14-15H,5-8,12-13H2,1-4H3,(H,23,24,25);8-10,13-14,29H,4-7,11-12H2,1-3H3,(H,25,27)(H,22,23,24);1H4
InChIKeyHDYVBLSAWHUPPV-UHFFFAOYSA-N
MW814.05 g/mol
LogP8.03
Rot. Bonds20

About 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide;methane;methyl 7-[[2-(2,6-dimethylanilino)pyrimidine-5-carbonyl]-methylamino]heptanoate

2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide;methane;methyl 7-[[2-(2,6-dimethylanilino)pyrimidine-5-carbonyl]-methylamino]heptanoate (PubChem CID 158450901) has the molecular formula C44H63N9O6 and a molecular weight of 814.05 g/mol. Its IUPAC name is 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide;methane;methyl 7-[[2-(2,6-dimethylanilino)pyrimidine-5-carbonyl]-methylamino]heptanoate.

Molecular Properties

Compound Name2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide;methane;methyl 7-[[2-(2,6-dimethylanilino)pyrimidine-5-carbonyl]-methylamino]heptanoate
PubChem CID158450901
Molecular FormulaC44H63N9O6
Molecular Weight814.05 g/mol
Exact Mass813.49
IUPAC Name2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide;methane;methyl 7-[[2-(2,6-dimethylanilino)pyrimidine-5-carbonyl]-methylamino]heptanoate
SMILESC.COC(=O)CCCCCCN(C)C(=O)c1cnc(Nc2c(C)cccc2C)nc1.Cc1cccc(C)c1Nc1ncc(C(=O)N(C)CCCCCCC(=O)NO)cn1
InChIInChI=1S/C22H30N4O3.C21H29N5O3.CH4/c1-16-10-9-11-17(2)20(16)25-22-23-14-18(15-24-22)21(28)26(3)13-8-6-5-7-12-19(27)29-4;1-15-9-8-10-16(2)19(15)24-21-22-13-17(14-23-21)20(28)26(3)12-7-5-4-6-11-18(27)25-29;/h9-11,14-15H,5-8,12-13H2,1-4H3,(H,23,24,25);8-10,13-14,29H,4-7,11-12H2,1-3H3,(H,25,27)(H,22,23,24);1H4
InChIKeyHDYVBLSAWHUPPV-UHFFFAOYSA-N
XLogP8.03
TPSA191.87 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.05
LogP ≤ 58.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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]-N-methylpyrimidine-5-carboxamide;methane;methyl 7-[[2-(2,6-dimethylanilino)pyrimidine-5-carbonyl]-methylamino]heptanoate?
The IUPAC name of 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide;methane;methyl 7-[[2-(2,6-dimethylanilino)pyrimidine-5-carbonyl]-methylamino]heptanoate (CID 158450901) is 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide;methane;methyl 7-[[2-(2,6-dimethylanilino)pyrimidine-5-carbonyl]-methylamino]heptanoate.
What is the SMILES notation for 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide;methane;methyl 7-[[2-(2,6-dimethylanilino)pyrimidine-5-carbonyl]-methylamino]heptanoate?
The canonical SMILES for 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide;methane;methyl 7-[[2-(2,6-dimethylanilino)pyrimidine-5-carbonyl]-methylamino]heptanoate is C.COC(=O)CCCCCCN(C)C(=O)c1cnc(Nc2c(C)cccc2C)nc1.Cc1cccc(C)c1Nc1ncc(C(=O)N(C)CCCCCCC(=O)NO)cn1.
What is the InChIKey of 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide;methane;methyl 7-[[2-(2,6-dimethylanilino)pyrimidine-5-carbonyl]-methylamino]heptanoate?
The InChIKey is HDYVBLSAWHUPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.C21H29N5O3.CH4/c1-16-10-9-11-17(2)20(16)25-22-23-14-18(15-24-22)21(28)26(3)13-8-6-5-7-12-19(27)29-4;1-15-9-8-10-16(2)19(15)24-21-22-13-17(14-23-21)20(28)26(3)12-7-5-4-6-11-18(27)25-29;/h9-11,14-15H,5-8,12-13H2,1-4H3,(H,23,24,25);8-10,13-14,29H,4-7,11-12H2,1-3H3,(H,25,27)(H,22,23,24);1H4.
What are the key properties of 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide;methane;methyl 7-[[2-(2,6-dimethylanilino)pyrimidine-5-carbonyl]-methylamino]heptanoate?
2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide;methane;methyl 7-[[2-(2,6-dimethylanilino)pyrimidine-5-carbonyl]-methylamino]heptanoate has a molecular weight of 814.05 g/mol, XLogP of 8.03, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylanilino)-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylpyrimidine-5-carboxamide;methane;methyl 7-[[2-(2,6-dimethylanilino)pyrimidine-5-carbonyl]-methylamino]heptanoate is sourced from PubChem (CID 158450901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).