methyl (7R)-7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C16H18BrN5O4 — CID 1194454

IUPACmethyl (7R)-7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOc1c(Br)cc([C@@H]2C(C(=O)OC)=C(C)Nc3nnnn32)cc1OC
InChIInChI=1S/C16H18BrN5O4/c1-5-26-14-10(17)6-9(7-11(14)24-3)13-12(15(23)25-4)8(2)18-16-19-20-21-22(13)16/h6-7,13H,5H2,1-4H3,(H,18,19,21)/t13-/m1/s1
InChIKeyNLRIYBZEPZMGKK-CYBMUJFWSA-N
MW424.26 g/mol
LogP2.30
Rot. Bonds5

About methyl (7R)-7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

methyl (7R)-7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 1194454) has the molecular formula C16H18BrN5O4 and a molecular weight of 424.26 g/mol. Its IUPAC name is methyl (7R)-7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (7R)-7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID1194454
Molecular FormulaC16H18BrN5O4
Molecular Weight424.26 g/mol
Exact Mass423.05
IUPAC Namemethyl (7R)-7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOc1c(Br)cc([C@@H]2C(C(=O)OC)=C(C)Nc3nnnn32)cc1OC
InChIInChI=1S/C16H18BrN5O4/c1-5-26-14-10(17)6-9(7-11(14)24-3)13-12(15(23)25-4)8(2)18-16-19-20-21-22(13)16/h6-7,13H,5H2,1-4H3,(H,18,19,21)/t13-/m1/s1
InChIKeyNLRIYBZEPZMGKK-CYBMUJFWSA-N
XLogP2.30
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 3453137
methyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826269
methyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 694084
1-[7-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135826139
7-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661195
propyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826179
7-[3-bromo-5-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661345
1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135826145
7-(3-bromo-4-butoxy-5-methoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661074
methyl 7-(3-bromo-4,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4048795
7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826198
cyclohexyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792088

Frequently Asked Questions

What is the IUPAC name of methyl (7R)-7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (7R)-7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 1194454) is methyl (7R)-7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (7R)-7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (7R)-7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1c(Br)cc([C@@H]2C(C(=O)OC)=C(C)Nc3nnnn32)cc1OC.
What is the InChIKey of methyl (7R)-7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is NLRIYBZEPZMGKK-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18BrN5O4/c1-5-26-14-10(17)6-9(7-11(14)24-3)13-12(15(23)25-4)8(2)18-16-19-20-21-22(13)16/h6-7,13H,5H2,1-4H3,(H,18,19,21)/t13-/m1/s1.
What are the key properties of methyl (7R)-7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
methyl (7R)-7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 424.26 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R)-7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1194454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).