methyl (7S)-7-(4-ethoxyphenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

C22H21N5O5 — CID 137075957

IUPACmethyl (7S)-7-(4-ethoxyphenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(C(=O)OC)Nc3nnnn32)cc1
InChIInChI=1S/C22H21N5O5/c1-4-32-15-10-8-13(9-11-15)19-17(20(28)14-6-5-7-16(12-14)30-2)18(21(29)31-3)23-22-24-25-26-27(19)22/h5-12,19H,4H2,1-3H3,(H,23,24,26)/t19-/m0/s1
InChIKeyBGHIFPKBSWKKGX-IBGZPJMESA-N
MW435.44 g/mol
LogP2.41
Rot. Bonds7

About methyl (7S)-7-(4-ethoxyphenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

methyl (7S)-7-(4-ethoxyphenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 137075957) has the molecular formula C22H21N5O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is methyl (7S)-7-(4-ethoxyphenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-7-(4-ethoxyphenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID137075957
Molecular FormulaC22H21N5O5
Molecular Weight435.44 g/mol
Exact Mass435.15
IUPAC Namemethyl (7S)-7-(4-ethoxyphenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(C(=O)OC)Nc3nnnn32)cc1
InChIInChI=1S/C22H21N5O5/c1-4-32-15-10-8-13(9-11-15)19-17(20(28)14-6-5-7-16(12-14)30-2)18(21(29)31-3)23-22-24-25-26-27(19)22/h5-12,19H,4H2,1-3H3,(H,23,24,26)/t19-/m0/s1
InChIKeyBGHIFPKBSWKKGX-IBGZPJMESA-N
XLogP2.41
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl (7S)-7-(4-ethoxyphenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-benzoyl-7-(4-ethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 3995023
methyl (7S)-7-(4-ethoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136859017
methyl (7S)-6-(3-methoxybenzoyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075923
methyl (7S)-7-(2,5-dimethoxyphenyl)-6-(4-ethoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075771
methyl (7R)-7-(2-fluorophenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075933
methyl 7-(3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 4129817
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)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137059308
methyl (7S)-7-(4-ethylphenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075879
methyl (7S)-6-benzoyl-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 980986
methyl (7R)-7-(4-chlorophenyl)-6-(3,4-dimethoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135957156

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-7-(4-ethoxyphenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl (7S)-7-(4-ethoxyphenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 137075957) is methyl (7S)-7-(4-ethoxyphenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (7S)-7-(4-ethoxyphenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl (7S)-7-(4-ethoxyphenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(C(=O)OC)Nc3nnnn32)cc1.
What is the InChIKey of methyl (7S)-7-(4-ethoxyphenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is BGHIFPKBSWKKGX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21N5O5/c1-4-32-15-10-8-13(9-11-15)19-17(20(28)14-6-5-7-16(12-14)30-2)18(21(29)31-3)23-22-24-25-26-27(19)22/h5-12,19H,4H2,1-3H3,(H,23,24,26)/t19-/m0/s1.
What are the key properties of methyl (7S)-7-(4-ethoxyphenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl (7S)-7-(4-ethoxyphenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 435.44 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-7-(4-ethoxyphenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 137075957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).