3-bromo-N-[[3-(3,4-dimethoxy-5-methylanilino)-1,2,4-triazin-6-yl]-(methylamino)methyl]benzamide;ethane

C23H29BrN6O3 — CID 142948626

IUPAC3-bromo-N-[[3-(3,4-dimethoxy-5-methylanilino)-1,2,4-triazin-6-yl]-(methylamino)methyl]benzamide;ethane
SMILESCC.CNC(NC(=O)c1cccc(Br)c1)c1cnc(Nc2cc(C)c(OC)c(OC)c2)nn1
InChIInChI=1S/C21H23BrN6O3.C2H6/c1-12-8-15(10-17(30-3)18(12)31-4)25-21-24-11-16(27-28-21)19(23-2)26-20(29)13-6-5-7-14(22)9-13;1-2/h5-11,19,23H,1-4H3,(H,26,29)(H,24,25,28);1-2H3
InChIKeyHOUDXDMQYVPSQX-UHFFFAOYSA-N
MW517.43 g/mol
LogP4.38
Rot. Bonds8

About 3-bromo-N-[[3-(3,4-dimethoxy-5-methylanilino)-1,2,4-triazin-6-yl]-(methylamino)methyl]benzamide;ethane

3-bromo-N-[[3-(3,4-dimethoxy-5-methylanilino)-1,2,4-triazin-6-yl]-(methylamino)methyl]benzamide;ethane (PubChem CID 142948626) has the molecular formula C23H29BrN6O3 and a molecular weight of 517.43 g/mol. Its IUPAC name is 3-bromo-N-[[3-(3,4-dimethoxy-5-methylanilino)-1,2,4-triazin-6-yl]-(methylamino)methyl]benzamide;ethane.

Molecular Properties

Compound Name3-bromo-N-[[3-(3,4-dimethoxy-5-methylanilino)-1,2,4-triazin-6-yl]-(methylamino)methyl]benzamide;ethane
PubChem CID142948626
Molecular FormulaC23H29BrN6O3
Molecular Weight517.43 g/mol
Exact Mass516.15
IUPAC Name3-bromo-N-[[3-(3,4-dimethoxy-5-methylanilino)-1,2,4-triazin-6-yl]-(methylamino)methyl]benzamide;ethane
SMILESCC.CNC(NC(=O)c1cccc(Br)c1)c1cnc(Nc2cc(C)c(OC)c(OC)c2)nn1
InChIInChI=1S/C21H23BrN6O3.C2H6/c1-12-8-15(10-17(30-3)18(12)31-4)25-21-24-11-16(27-28-21)19(23-2)26-20(29)13-6-5-7-14(22)9-13;1-2/h5-11,19,23H,1-4H3,(H,26,29)(H,24,25,28);1-2H3
InChIKeyHOUDXDMQYVPSQX-UHFFFAOYSA-N
XLogP4.38
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.43
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-benzoyl-N-[1-[3-(3,4,5-trimethoxyanilino)-1,2,4-triazin-6-yl]ethyl]benzamide
CID 58711926
6-(1-aminoethyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
CID 53404429
3-bromo-N-[[(3-bromobenzoyl)amino]-(4-methoxy-3-propan-2-yloxyphenyl)methyl]benzamide
CID 18890057
2-[(2,2,2-trifluoroacetyl)amino]-N-[1-[3-(3,4,5-trimethoxyanilino)-1,2,4-triazin-6-yl]ethyl]benzamide
CID 58711991
3-bromo-N-[[(3-bromobenzoyl)amino]-(4-methoxyphenyl)methyl]benzamide
CID 2526949
N-[1-(3-bromophenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 46599431
N-[1-[3-(5-ethylsulfonyl-2-methoxyanilino)-1,2,4-triazin-6-yl]ethyl]-3-methylbenzamide
CID 142948615
5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;trihydrochloride
CID 67203539
3-bromo-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]benzamide
CID 1323549
N-(4-methylphenyl)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide
CID 109265747
N-(3,4-dimethoxyphenyl)-3-[[5-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide
CID 50826585
3-bromo-N-(4-bromo-3-methoxyphenyl)benzamide
CID 79421204

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[3-(3,4-dimethoxy-5-methylanilino)-1,2,4-triazin-6-yl]-(methylamino)methyl]benzamide;ethane?
The IUPAC name of 3-bromo-N-[[3-(3,4-dimethoxy-5-methylanilino)-1,2,4-triazin-6-yl]-(methylamino)methyl]benzamide;ethane (CID 142948626) is 3-bromo-N-[[3-(3,4-dimethoxy-5-methylanilino)-1,2,4-triazin-6-yl]-(methylamino)methyl]benzamide;ethane.
What is the SMILES notation for 3-bromo-N-[[3-(3,4-dimethoxy-5-methylanilino)-1,2,4-triazin-6-yl]-(methylamino)methyl]benzamide;ethane?
The canonical SMILES for 3-bromo-N-[[3-(3,4-dimethoxy-5-methylanilino)-1,2,4-triazin-6-yl]-(methylamino)methyl]benzamide;ethane is CC.CNC(NC(=O)c1cccc(Br)c1)c1cnc(Nc2cc(C)c(OC)c(OC)c2)nn1.
What is the InChIKey of 3-bromo-N-[[3-(3,4-dimethoxy-5-methylanilino)-1,2,4-triazin-6-yl]-(methylamino)methyl]benzamide;ethane?
The InChIKey is HOUDXDMQYVPSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN6O3.C2H6/c1-12-8-15(10-17(30-3)18(12)31-4)25-21-24-11-16(27-28-21)19(23-2)26-20(29)13-6-5-7-14(22)9-13;1-2/h5-11,19,23H,1-4H3,(H,26,29)(H,24,25,28);1-2H3.
What are the key properties of 3-bromo-N-[[3-(3,4-dimethoxy-5-methylanilino)-1,2,4-triazin-6-yl]-(methylamino)methyl]benzamide;ethane?
3-bromo-N-[[3-(3,4-dimethoxy-5-methylanilino)-1,2,4-triazin-6-yl]-(methylamino)methyl]benzamide;ethane has a molecular weight of 517.43 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[3-(3,4-dimethoxy-5-methylanilino)-1,2,4-triazin-6-yl]-(methylamino)methyl]benzamide;ethane is sourced from PubChem (CID 142948626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).