methyl 7-(3-bromo-4,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C16H17BrN4O4 — CID 4048795

IUPACmethyl 7-(3-bromo-4,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2ncnn2C1c1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C16H17BrN4O4/c1-8-12(15(22)25-4)13(21-16(20-8)18-7-19-21)9-5-10(17)14(24-3)11(6-9)23-2/h5-7,13H,1-4H3,(H,18,19,20)
InChIKeyBWZIVJZWBFMBMF-UHFFFAOYSA-N
MW409.24 g/mol
LogP2.52
Rot. Bonds4

About methyl 7-(3-bromo-4,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl 7-(3-bromo-4,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 4048795) has the molecular formula C16H17BrN4O4 and a molecular weight of 409.24 g/mol. Its IUPAC name is methyl 7-(3-bromo-4,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3-bromo-4,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID4048795
Molecular FormulaC16H17BrN4O4
Molecular Weight409.24 g/mol
Exact Mass408.04
IUPAC Namemethyl 7-(3-bromo-4,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2ncnn2C1c1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C16H17BrN4O4/c1-8-12(15(22)25-4)13(21-16(20-8)18-7-19-21)9-5-10(17)14(24-3)11(6-9)23-2/h5-7,13H,1-4H3,(H,18,19,20)
InChIKeyBWZIVJZWBFMBMF-UHFFFAOYSA-N
XLogP2.52
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[7-(3-bromo-4,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 2974979
methyl (7R)-7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1195011
1-[7-(3-bromo-5-ethoxy-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135825230
methyl (7R)-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136892968
ethyl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2793510
methyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825244
propan-2-yl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825155
2-methylpropyl (7R)-7-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1194229
5-methyl-N-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135805109
cyclohexyl 7-[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791907
methyl (7R)-7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1194454
N-(4-methoxyphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135578672

Frequently Asked Questions

What is the IUPAC name of methyl 7-(3-bromo-4,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-(3-bromo-4,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 4048795) is methyl 7-(3-bromo-4,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-(3-bromo-4,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-(3-bromo-4,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2ncnn2C1c1cc(Br)c(OC)c(OC)c1.
What is the InChIKey of methyl 7-(3-bromo-4,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is BWZIVJZWBFMBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O4/c1-8-12(15(22)25-4)13(21-16(20-8)18-7-19-21)9-5-10(17)14(24-3)11(6-9)23-2/h5-7,13H,1-4H3,(H,18,19,20).
What are the key properties of methyl 7-(3-bromo-4,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
methyl 7-(3-bromo-4,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 409.24 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3-bromo-4,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4048795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).