ethyl (7S)-7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C21H19N5O4 — CID 136864559

IUPACethyl (7S)-7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H19N5O4/c1-3-29-20(28)17-13(2)22-21-23-24-25-26(21)18(17)14-9-11-16(12-10-14)30-19(27)15-7-5-4-6-8-15/h4-12,18H,3H2,1-2H3,(H,22,23,25)/t18-/m0/s1
InChIKeyQMMUOJICBFCGPG-SFHVURJKSA-N
MW405.41 g/mol
LogP2.74
Rot. Bonds5

About ethyl (7S)-7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7S)-7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136864559) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is ethyl (7S)-7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136864559
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Nameethyl (7S)-7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H19N5O4/c1-3-29-20(28)17-13(2)22-21-23-24-25-26(21)18(17)14-9-11-16(12-10-14)30-19(27)15-7-5-4-6-8-15/h4-12,18H,3H2,1-2H3,(H,22,23,25)/t18-/m0/s1
InChIKeyQMMUOJICBFCGPG-SFHVURJKSA-N
XLogP2.74
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2914581
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
benzyl (7R)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135935636
benzyl 7-(4-ethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135795738
ethyl 7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826757
2-methoxyethyl (7R)-5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135814915
propyl 5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826957
propyl 5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 4535741
2-methoxyethyl 7-(4-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633145
ethyl 5-methyl-7-[4-(3-methylbutoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826917
7-(4-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2947968
ethyl (7S)-5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 746542

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (7S)-7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 136864559) is ethyl (7S)-7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (7S)-7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (7S)-7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of ethyl (7S)-7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is QMMUOJICBFCGPG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-3-29-20(28)17-13(2)22-21-23-24-25-26(21)18(17)14-9-11-16(12-10-14)30-19(27)15-7-5-4-6-8-15/h4-12,18H,3H2,1-2H3,(H,22,23,25)/t18-/m0/s1.
What are the key properties of ethyl (7S)-7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (7S)-7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 405.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136864559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).