methyl (7S)-7-(2-bromo-5-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C15H16BrN5O3 — CID 135905050

IUPACmethyl (7S)-7-(2-bromo-5-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOc1ccc(Br)c([C@@H]2C(C(=O)OC)=C(C)Nc3nnnn32)c1
InChIInChI=1S/C15H16BrN5O3/c1-4-24-9-5-6-11(16)10(7-9)13-12(14(22)23-3)8(2)17-15-18-19-20-21(13)15/h5-7,13H,4H2,1-3H3,(H,17,18,20)/t13-/m1/s1
InChIKeyZKMLKDXPMGYFKK-CYBMUJFWSA-N
MW394.23 g/mol
LogP2.30
Rot. Bonds4

About methyl (7S)-7-(2-bromo-5-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

methyl (7S)-7-(2-bromo-5-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135905050) has the molecular formula C15H16BrN5O3 and a molecular weight of 394.23 g/mol. Its IUPAC name is methyl (7S)-7-(2-bromo-5-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-7-(2-bromo-5-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135905050
Molecular FormulaC15H16BrN5O3
Molecular Weight394.23 g/mol
Exact Mass393.04
IUPAC Namemethyl (7S)-7-(2-bromo-5-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOc1ccc(Br)c([C@@H]2C(C(=O)OC)=C(C)Nc3nnnn32)c1
InChIInChI=1S/C15H16BrN5O3/c1-4-24-9-5-6-11(16)10(7-9)13-12(14(22)23-3)8(2)17-15-18-19-20-21(13)15/h5-7,13H,4H2,1-3H3,(H,17,18,20)/t13-/m1/s1
InChIKeyZKMLKDXPMGYFKK-CYBMUJFWSA-N
XLogP2.30
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (7R)-7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1194454
methyl (7R)-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 696129
methyl 7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2976997
2-methoxyethyl 7-(4-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633145
ethyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1178894
methyl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826929
methyl (4S)-4-(2-bromo-5-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1329111
methyl (7R)-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135611353
methyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826269
7-(4-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2947968
ethyl 7-[4-(6-ethoxycarbonyl-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 154077446
methyl (7S)-5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135759567

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-7-(2-bromo-5-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (7S)-7-(2-bromo-5-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135905050) is methyl (7S)-7-(2-bromo-5-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (7S)-7-(2-bromo-5-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (7S)-7-(2-bromo-5-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1ccc(Br)c([C@@H]2C(C(=O)OC)=C(C)Nc3nnnn32)c1.
What is the InChIKey of methyl (7S)-7-(2-bromo-5-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is ZKMLKDXPMGYFKK-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H16BrN5O3/c1-4-24-9-5-6-11(16)10(7-9)13-12(14(22)23-3)8(2)17-15-18-19-20-21(13)15/h5-7,13H,4H2,1-3H3,(H,17,18,20)/t13-/m1/s1.
What are the key properties of methyl (7S)-7-(2-bromo-5-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
methyl (7S)-7-(2-bromo-5-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 394.23 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-7-(2-bromo-5-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135905050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).