methyl (7S)-7-(2,5-dimethoxyphenyl)-6-(4-ethoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

C23H23N5O6 — CID 137075771

IUPACmethyl (7S)-7-(2,5-dimethoxyphenyl)-6-(4-ethoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@H]2c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C23H23N5O6/c1-5-34-14-8-6-13(7-9-14)21(29)18-19(22(30)33-4)24-23-25-26-27-28(23)20(18)16-12-15(31-2)10-11-17(16)32-3/h6-12,20H,5H2,1-4H3,(H,24,25,27)/t20-/m0/s1
InChIKeyJVLCMDZKWJFVFZ-FQEVSTJZSA-N
MW465.47 g/mol
LogP2.41
Rot. Bonds8

About methyl (7S)-7-(2,5-dimethoxyphenyl)-6-(4-ethoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

methyl (7S)-7-(2,5-dimethoxyphenyl)-6-(4-ethoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 137075771) has the molecular formula C23H23N5O6 and a molecular weight of 465.47 g/mol. Its IUPAC name is methyl (7S)-7-(2,5-dimethoxyphenyl)-6-(4-ethoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-7-(2,5-dimethoxyphenyl)-6-(4-ethoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID137075771
Molecular FormulaC23H23N5O6
Molecular Weight465.47 g/mol
Exact Mass465.16
IUPAC Namemethyl (7S)-7-(2,5-dimethoxyphenyl)-6-(4-ethoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@H]2c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C23H23N5O6/c1-5-34-14-8-6-13(7-9-14)21(29)18-19(22(30)33-4)24-23-25-26-27-28(23)20(18)16-12-15(31-2)10-11-17(16)32-3/h6-12,20H,5H2,1-4H3,(H,24,25,27)/t20-/m0/s1
InChIKeyJVLCMDZKWJFVFZ-FQEVSTJZSA-N
XLogP2.41
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.47
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

methyl (7S)-6-(4-chlorobenzoyl)-7-(2,5-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075609
methyl (7S)-7-(4-ethoxyphenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075957
methyl (7S)-7-(4-ethoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136859017
methyl 6-benzoyl-7-(4-ethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 3995023
methyl (7R)-7-(2-chlorophenyl)-6-(3,4-dimethoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075979
methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(2-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135957159
methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075992
methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075968
methyl (7R)-7-(4-chlorophenyl)-6-(3,4-dimethoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135957156
ethyl (7R)-7-(2,5-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1162476
methyl 6-benzoyl-7-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 4200414
methyl (7S)-6-(4-chlorobenzoyl)-7-(2,4-dichlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075615

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-7-(2,5-dimethoxyphenyl)-6-(4-ethoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl (7S)-7-(2,5-dimethoxyphenyl)-6-(4-ethoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 137075771) is methyl (7S)-7-(2,5-dimethoxyphenyl)-6-(4-ethoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (7S)-7-(2,5-dimethoxyphenyl)-6-(4-ethoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl (7S)-7-(2,5-dimethoxyphenyl)-6-(4-ethoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@H]2c2cc(OC)ccc2OC)cc1.
What is the InChIKey of methyl (7S)-7-(2,5-dimethoxyphenyl)-6-(4-ethoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is JVLCMDZKWJFVFZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23N5O6/c1-5-34-14-8-6-13(7-9-14)21(29)18-19(22(30)33-4)24-23-25-26-27-28(23)20(18)16-12-15(31-2)10-11-17(16)32-3/h6-12,20H,5H2,1-4H3,(H,24,25,27)/t20-/m0/s1.
What are the key properties of methyl (7S)-7-(2,5-dimethoxyphenyl)-6-(4-ethoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl (7S)-7-(2,5-dimethoxyphenyl)-6-(4-ethoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 465.47 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-7-(2,5-dimethoxyphenyl)-6-(4-ethoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 137075771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).