5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(oxan-4-ylamino)benzamide

C21H25BrN4O3 — CID 130460089

IUPAC5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(oxan-4-ylamino)benzamide
SMILES[H]/N=C/c1c(NC2CCOCC2)cc(Br)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIInChI=1S/C21H25BrN4O3/c1-12-7-13(2)25-21(28)18(12)11-24-20(27)16-8-14(22)9-19(17(16)10-23)26-15-3-5-29-6-4-15/h7-10,15,23,26H,3-6,11H2,1-2H3,(H,24,27)(H,25,28)/b23-10+
InChIKeyDHXRCYSODYELIK-AUEPDCJTSA-N
MW461.36 g/mol
LogP3.27
Rot. Bonds6

About 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(oxan-4-ylamino)benzamide

5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(oxan-4-ylamino)benzamide (PubChem CID 130460089) has the molecular formula C21H25BrN4O3 and a molecular weight of 461.36 g/mol. Its IUPAC name is 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound Name5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(oxan-4-ylamino)benzamide
PubChem CID130460089
Molecular FormulaC21H25BrN4O3
Molecular Weight461.36 g/mol
Exact Mass460.11
IUPAC Name5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(oxan-4-ylamino)benzamide
SMILES[H]/N=C/c1c(NC2CCOCC2)cc(Br)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIInChI=1S/C21H25BrN4O3/c1-12-7-13(2)25-21(28)18(12)11-24-20(27)16-8-14(22)9-19(17(16)10-23)26-15-3-5-29-6-4-15/h7-10,15,23,26H,3-6,11H2,1-2H3,(H,24,27)(H,25,28)/b23-10+
InChIKeyDHXRCYSODYELIK-AUEPDCJTSA-N
XLogP3.27
TPSA107.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[5-bromo-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methanimidoylanilino]piperidine-1-carboxylate
CID 130460072
5-bromo-3-(cyclopentylamino)-N-[[4-(hydroxymethyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methanimidoylbenzamide
CID 123422408
3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 130460056
3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide
CID 130460281
3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-formyl-2-methylphenyl)-2-methanimidoylbenzamide
CID 123882195
3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-(1-piperidin-4-ylpiperidin-4-yl)benzamide
CID 130459778
(2R)-1-[[3-(cyclopentylamino)-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoylphenyl]methyl]pyrrolidine-2-carboxamide
CID 130460106
3-(cyclopentylamino)-5-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoylbenzamide
CID 130460078
3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[3-[3-(methylamino)propoxy]phenyl]benzamide
CID 148682622
3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[3-(4-hydroxybutyl)phenyl]-2-methanimidoylbenzamide;3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-2-methanimidoylbenzamide
CID 158277388
3-(cyclopentylamino)-2-methanimidoyl-N-[[6-methyl-2-oxo-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-3-yl]methyl]benzamide
CID 130459738
6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-[(3R)-oxolan-3-yl]indole-4-carboxamide
CID 54671200

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(oxan-4-ylamino)benzamide?
The IUPAC name of 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(oxan-4-ylamino)benzamide (CID 130460089) is 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(oxan-4-ylamino)benzamide.
What is the SMILES notation for 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(oxan-4-ylamino)benzamide?
The canonical SMILES for 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(oxan-4-ylamino)benzamide is [H]/N=C/c1c(NC2CCOCC2)cc(Br)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O.
What is the InChIKey of 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(oxan-4-ylamino)benzamide?
The InChIKey is DHXRCYSODYELIK-AUEPDCJTSA-N. The full InChI is InChI=1S/C21H25BrN4O3/c1-12-7-13(2)25-21(28)18(12)11-24-20(27)16-8-14(22)9-19(17(16)10-23)26-15-3-5-29-6-4-15/h7-10,15,23,26H,3-6,11H2,1-2H3,(H,24,27)(H,25,28)/b23-10+.
What are the key properties of 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(oxan-4-ylamino)benzamide?
5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(oxan-4-ylamino)benzamide has a molecular weight of 461.36 g/mol, XLogP of 3.27, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 130460089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).