N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C17H17BrN6O3 — CID 1268537

IUPACN-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cc(OC)c(C=NNC(=O)c2nc3nc(C)cc(C)n3n2)cc1Br
InChIInChI=1S/C17H17BrN6O3/c1-9-5-10(2)24-17(20-9)21-15(23-24)16(25)22-19-8-11-6-12(18)14(27-4)7-13(11)26-3/h5-8H,1-4H3,(H,22,25)
InChIKeySUISIOAGKYIRRQ-UHFFFAOYSA-N
MW433.27 g/mol
LogP2.28
Rot. Bonds5

About N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1268537) has the molecular formula C17H17BrN6O3 and a molecular weight of 433.27 g/mol. Its IUPAC name is N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1268537
Molecular FormulaC17H17BrN6O3
Molecular Weight433.27 g/mol
Exact Mass432.05
IUPAC NameN-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cc(OC)c(C=NNC(=O)c2nc3nc(C)cc(C)n3n2)cc1Br
InChIInChI=1S/C17H17BrN6O3/c1-9-5-10(2)24-17(20-9)21-15(23-24)16(25)22-19-8-11-6-12(18)14(27-4)7-13(11)26-3/h5-8H,1-4H3,(H,22,25)
InChIKeySUISIOAGKYIRRQ-UHFFFAOYSA-N
XLogP2.28
TPSA103.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5,7-dimethyl-N-[(Z)-(2-methylphenyl)methylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 5397729
5,7-dimethyl-N-[(Z)-(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 5397735
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 724860
5,7-dimethyl-N-(pyridin-4-ylmethylideneamino)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 724863
N-[(Z)-1H-indol-3-ylmethylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 136914820
N-[(4-ethoxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 725094
5,7-dimethyl-N-(pyridin-3-ylmethylideneamino)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 725033
N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 5437236
5,7-dimethyl-N-[(4-nitrophenyl)methylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 749044
5-bromo-N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 1282664
4-amino-N-[(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 1004986
5,7-dimethyl-N-[[(Z)-3-phenylprop-2-enylidene]amino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 129440524

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 1268537) is N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is COc1cc(OC)c(C=NNC(=O)c2nc3nc(C)cc(C)n3n2)cc1Br.
What is the InChIKey of N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is SUISIOAGKYIRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN6O3/c1-9-5-10(2)24-17(20-9)21-15(23-24)16(25)22-19-8-11-6-12(18)14(27-4)7-13(11)26-3/h5-8H,1-4H3,(H,22,25).
What are the key properties of N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 433.27 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1268537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).