methyl 6-benzoyl-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

C21H19N5O5 — CID 3237680

IUPACmethyl 6-benzoyl-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOc1cc(C2C(C(=O)c3ccccc3)=C(C(=O)OC)Nc3nnnn32)ccc1O
InChIInChI=1S/C21H19N5O5/c1-3-31-15-11-13(9-10-14(15)27)18-16(19(28)12-7-5-4-6-8-12)17(20(29)30-2)22-21-23-24-25-26(18)21/h4-11,18,27H,3H2,1-2H3,(H,22,23,25)
InChIKeyBHFYNAGNZYEPOW-UHFFFAOYSA-N
MW421.41 g/mol
LogP2.10
Rot. Bonds6

About methyl 6-benzoyl-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

methyl 6-benzoyl-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 3237680) has the molecular formula C21H19N5O5 and a molecular weight of 421.41 g/mol. Its IUPAC name is methyl 6-benzoyl-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-benzoyl-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID3237680
Molecular FormulaC21H19N5O5
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC Namemethyl 6-benzoyl-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOc1cc(C2C(C(=O)c3ccccc3)=C(C(=O)OC)Nc3nnnn32)ccc1O
InChIInChI=1S/C21H19N5O5/c1-3-31-15-11-13(9-10-14(15)27)18-16(19(28)12-7-5-4-6-8-12)17(20(29)30-2)22-21-23-24-25-26(18)21/h4-11,18,27H,3H2,1-2H3,(H,22,23,25)
InChIKeyBHFYNAGNZYEPOW-UHFFFAOYSA-N
XLogP2.10
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 6-benzoyl-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-benzoyl-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 3237680) is methyl 6-benzoyl-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-benzoyl-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-benzoyl-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is CCOc1cc(C2C(C(=O)c3ccccc3)=C(C(=O)OC)Nc3nnnn32)ccc1O.
What is the InChIKey of methyl 6-benzoyl-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is BHFYNAGNZYEPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5/c1-3-31-15-11-13(9-10-14(15)27)18-16(19(28)12-7-5-4-6-8-12)17(20(29)30-2)22-21-23-24-25-26(18)21/h4-11,18,27H,3H2,1-2H3,(H,22,23,25).
What are the key properties of methyl 6-benzoyl-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 6-benzoyl-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 421.41 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-benzoyl-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 3237680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).