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

C15H16BrN5O3 — CID 2792502

IUPACethyl 7-(3-bromo-4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OC)c(Br)c1
InChIInChI=1S/C15H16BrN5O3/c1-4-24-14(22)12-8(2)17-15-18-19-20-21(15)13(12)9-5-6-11(23-3)10(16)7-9/h5-7,13H,4H2,1-3H3,(H,17,18,20)
InChIKeyAKFRVMZKGZGIKZ-UHFFFAOYSA-N
MW394.23 g/mol
LogP2.30
Rot. Bonds4

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

ethyl 7-(3-bromo-4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 2792502) has the molecular formula C15H16BrN5O3 and a molecular weight of 394.23 g/mol. Its IUPAC name is ethyl 7-(3-bromo-4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(3-bromo-4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID2792502
Molecular FormulaC15H16BrN5O3
Molecular Weight394.23 g/mol
Exact Mass393.04
IUPAC Nameethyl 7-(3-bromo-4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OC)c(Br)c1
InChIInChI=1S/C15H16BrN5O3/c1-4-24-14(22)12-8(2)17-15-18-19-20-21(15)13(12)9-5-6-11(23-3)10(16)7-9/h5-7,13H,4H2,1-3H3,(H,17,18,20)
InChIKeyAKFRVMZKGZGIKZ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-bromo-4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(3-bromo-4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 2792502) is ethyl 7-(3-bromo-4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(3-bromo-4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(3-bromo-4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OC)c(Br)c1.
What is the InChIKey of ethyl 7-(3-bromo-4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is AKFRVMZKGZGIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5O3/c1-4-24-14(22)12-8(2)17-15-18-19-20-21(15)13(12)9-5-6-11(23-3)10(16)7-9/h5-7,13H,4H2,1-3H3,(H,17,18,20).
What are the key properties of ethyl 7-(3-bromo-4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(3-bromo-4-methoxyphenyl)-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 ethyl 7-(3-bromo-4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2792502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).