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

C19H13BrClN5O3 — CID 137075643

IUPACmethyl (7S)-6-(4-bromobenzoyl)-7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@@H](c2ccccc2Cl)n2nnnc2N1
InChIInChI=1S/C19H13BrClN5O3/c1-29-18(28)15-14(17(27)10-6-8-11(20)9-7-10)16(12-4-2-3-5-13(12)21)26-19(22-15)23-24-25-26/h2-9,16H,1H3,(H,22,23,25)/t16-/m1/s1
InChIKeyOHSVVIFZZKTXRG-MRXNPFEDSA-N
MW474.70 g/mol
LogP3.41
Rot. Bonds4

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

methyl (7S)-6-(4-bromobenzoyl)-7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 137075643) has the molecular formula C19H13BrClN5O3 and a molecular weight of 474.70 g/mol. Its IUPAC name is methyl (7S)-6-(4-bromobenzoyl)-7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-6-(4-bromobenzoyl)-7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID137075643
Molecular FormulaC19H13BrClN5O3
Molecular Weight474.70 g/mol
Exact Mass472.99
IUPAC Namemethyl (7S)-6-(4-bromobenzoyl)-7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@@H](c2ccccc2Cl)n2nnnc2N1
InChIInChI=1S/C19H13BrClN5O3/c1-29-18(28)15-14(17(27)10-6-8-11(20)9-7-10)16(12-4-2-3-5-13(12)21)26-19(22-15)23-24-25-26/h2-9,16H,1H3,(H,22,23,25)/t16-/m1/s1
InChIKeyOHSVVIFZZKTXRG-MRXNPFEDSA-N
XLogP3.41
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.70
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (7S)-6-(4-bromobenzoyl)-7-(2-chlorophenyl)-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 (7R)-6-(4-bromobenzoyl)-7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075642
methyl (7R)-7-(2-chlorophenyl)-6-(3,4-dimethoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075979
methyl (7S)-6-(4-chlorobenzoyl)-7-(2,4-dichlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075615
methyl (7S)-6-(4-bromobenzoyl)-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075684
methyl (7R)-7-(2-fluorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136859015
methyl 7-(2-fluorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 4602471
methyl (7S)-7-(2,4-dichlorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137121764
methyl (7S)-6-(4-chlorobenzoyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075590
methyl (7S)-6-(4-bromobenzoyl)-7-(3-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075652
methyl (7R)-6-(4-methoxybenzoyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075536
methyl (7R)-6-benzoyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137121757
methyl (7S)-6-(4-chlorobenzoyl)-7-(2,5-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075609

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-6-(4-bromobenzoyl)-7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl (7S)-6-(4-bromobenzoyl)-7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 137075643) is methyl (7S)-6-(4-bromobenzoyl)-7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (7S)-6-(4-bromobenzoyl)-7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl (7S)-6-(4-bromobenzoyl)-7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@@H](c2ccccc2Cl)n2nnnc2N1.
What is the InChIKey of methyl (7S)-6-(4-bromobenzoyl)-7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is OHSVVIFZZKTXRG-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H13BrClN5O3/c1-29-18(28)15-14(17(27)10-6-8-11(20)9-7-10)16(12-4-2-3-5-13(12)21)26-19(22-15)23-24-25-26/h2-9,16H,1H3,(H,22,23,25)/t16-/m1/s1.
What are the key properties of methyl (7S)-6-(4-bromobenzoyl)-7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl (7S)-6-(4-bromobenzoyl)-7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 474.70 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-6-(4-bromobenzoyl)-7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 137075643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).