2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]propan-1-one

C21H20BrN5O4 — CID 139995043

IUPAC2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]propan-1-one
SMILESCOc1ccc(CNc2ncc(C(=O)C(C)Br)c3nc(-c4ccco4)nn23)cc1OC
InChIInChI=1S/C21H20BrN5O4/c1-12(22)18(28)14-11-24-21(23-10-13-6-7-15(29-2)17(9-13)30-3)27-20(14)25-19(26-27)16-5-4-8-31-16/h4-9,11-12H,10H2,1-3H3,(H,23,24)
InChIKeyPUQQXQLZMOQPIM-UHFFFAOYSA-N
MW486.33 g/mol
LogP3.98
Rot. Bonds8

About 2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]propan-1-one

2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]propan-1-one (PubChem CID 139995043) has the molecular formula C21H20BrN5O4 and a molecular weight of 486.33 g/mol. Its IUPAC name is 2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]propan-1-one
PubChem CID139995043
Molecular FormulaC21H20BrN5O4
Molecular Weight486.33 g/mol
Exact Mass485.07
IUPAC Name2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]propan-1-one
SMILESCOc1ccc(CNc2ncc(C(=O)C(C)Br)c3nc(-c4ccco4)nn23)cc1OC
InChIInChI=1S/C21H20BrN5O4/c1-12(22)18(28)14-11-24-21(23-10-13-6-7-15(29-2)17(9-13)30-3)27-20(14)25-19(26-27)16-5-4-8-31-16/h4-9,11-12H,10H2,1-3H3,(H,23,24)
InChIKeyPUQQXQLZMOQPIM-UHFFFAOYSA-N
XLogP3.98
TPSA103.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one
CID 139995021
2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-methoxyphenyl)propan-1-one
CID 139995022
1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]ethanone
CID 22002498
ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 22002364
1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-fluorophenyl)propan-1-one
CID 139995029
4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one
CID 139995049
5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-N-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
CID 22002278
2-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid
CID 118707891
2-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-N,N-dimethyl-1,3-thiazole-4-carboxamide
CID 139995036
N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 22002292
5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1,3-thiazol-2-amine
CID 139995003
N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[5-[(4-methoxyphenyl)methyl]-2-methyl-1,3-thiazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 139995020

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]propan-1-one?
The IUPAC name of 2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]propan-1-one (CID 139995043) is 2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]propan-1-one?
The canonical SMILES for 2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]propan-1-one is COc1ccc(CNc2ncc(C(=O)C(C)Br)c3nc(-c4ccco4)nn23)cc1OC.
What is the InChIKey of 2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]propan-1-one?
The InChIKey is PUQQXQLZMOQPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O4/c1-12(22)18(28)14-11-24-21(23-10-13-6-7-15(29-2)17(9-13)30-3)27-20(14)25-19(26-27)16-5-4-8-31-16/h4-9,11-12H,10H2,1-3H3,(H,23,24).
What are the key properties of 2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]propan-1-one?
2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]propan-1-one has a molecular weight of 486.33 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]propan-1-one is sourced from PubChem (CID 139995043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).