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

C20H17N5O5 — CID 3240244

IUPACmethyl 6-benzoyl-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccccc2)C(c2ccc(O)c(OC)c2)n2nnnc2N1
InChIInChI=1S/C20H17N5O5/c1-29-14-10-12(8-9-13(14)26)17-15(18(27)11-6-4-3-5-7-11)16(19(28)30-2)21-20-22-23-24-25(17)20/h3-10,17,26H,1-2H3,(H,21,22,24)
InChIKeyOFYUBCFOLZCSMD-UHFFFAOYSA-N
MW407.39 g/mol
LogP1.71
Rot. Bonds5

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

methyl 6-benzoyl-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 3240244) has the molecular formula C20H17N5O5 and a molecular weight of 407.39 g/mol. Its IUPAC name is methyl 6-benzoyl-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-benzoyl-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID3240244
Molecular FormulaC20H17N5O5
Molecular Weight407.39 g/mol
Exact Mass407.12
IUPAC Namemethyl 6-benzoyl-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccccc2)C(c2ccc(O)c(OC)c2)n2nnnc2N1
InChIInChI=1S/C20H17N5O5/c1-29-14-10-12(8-9-13(14)26)17-15(18(27)11-6-4-3-5-7-11)16(19(28)30-2)21-20-22-23-24-25(17)20/h3-10,17,26H,1-2H3,(H,21,22,24)
InChIKeyOFYUBCFOLZCSMD-UHFFFAOYSA-N
XLogP1.71
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 51.71
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-(4-hydroxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-benzoyl-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 3240244) is methyl 6-benzoyl-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-benzoyl-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-benzoyl-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)C1=C(C(=O)c2ccccc2)C(c2ccc(O)c(OC)c2)n2nnnc2N1.
What is the InChIKey of methyl 6-benzoyl-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is OFYUBCFOLZCSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O5/c1-29-14-10-12(8-9-13(14)26)17-15(18(27)11-6-4-3-5-7-11)16(19(28)30-2)21-20-22-23-24-25(17)20/h3-10,17,26H,1-2H3,(H,21,22,24).
What are the key properties of methyl 6-benzoyl-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 6-benzoyl-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 407.39 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-benzoyl-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 3240244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).