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

C21H17N5O5 — CID 4682366

IUPACmethyl 6-benzoyl-7-(4-methoxycarbonylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccccc2)C(c2ccc(C(=O)OC)cc2)n2nnnc2N1
InChIInChI=1S/C21H17N5O5/c1-30-19(28)14-10-8-12(9-11-14)17-15(18(27)13-6-4-3-5-7-13)16(20(29)31-2)22-21-23-24-25-26(17)21/h3-11,17H,1-2H3,(H,22,23,25)
InChIKeyUVAZNMHGXJBZOV-UHFFFAOYSA-N
MW419.40 g/mol
LogP1.78
Rot. Bonds5

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

methyl 6-benzoyl-7-(4-methoxycarbonylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 4682366) has the molecular formula C21H17N5O5 and a molecular weight of 419.40 g/mol. Its IUPAC name is methyl 6-benzoyl-7-(4-methoxycarbonylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-benzoyl-7-(4-methoxycarbonylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID4682366
Molecular FormulaC21H17N5O5
Molecular Weight419.40 g/mol
Exact Mass419.12
IUPAC Namemethyl 6-benzoyl-7-(4-methoxycarbonylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccccc2)C(c2ccc(C(=O)OC)cc2)n2nnnc2N1
InChIInChI=1S/C21H17N5O5/c1-30-19(28)14-10-8-12(9-11-14)17-15(18(27)13-6-4-3-5-7-13)16(20(29)31-2)22-21-23-24-25-26(17)21/h3-11,17H,1-2H3,(H,22,23,25)
InChIKeyUVAZNMHGXJBZOV-UHFFFAOYSA-N
XLogP1.78
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 6-benzoyl-7-(4-methoxycarbonylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-benzoyl-7-(4-methoxycarbonylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 4682366) is methyl 6-benzoyl-7-(4-methoxycarbonylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-benzoyl-7-(4-methoxycarbonylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-benzoyl-7-(4-methoxycarbonylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)C1=C(C(=O)c2ccccc2)C(c2ccc(C(=O)OC)cc2)n2nnnc2N1.
What is the InChIKey of methyl 6-benzoyl-7-(4-methoxycarbonylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is UVAZNMHGXJBZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O5/c1-30-19(28)14-10-8-12(9-11-14)17-15(18(27)13-6-4-3-5-7-13)16(20(29)31-2)22-21-23-24-25-26(17)21/h3-11,17H,1-2H3,(H,22,23,25).
What are the key properties of methyl 6-benzoyl-7-(4-methoxycarbonylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 6-benzoyl-7-(4-methoxycarbonylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 419.40 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-benzoyl-7-(4-methoxycarbonylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 4682366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).