propyl 7-(5-bromo-2-butoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C19H24BrN5O3 — CID 135827215

IUPACpropyl 7-(5-bromo-2-butoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCOc1ccc(Br)cc1C1C(C(=O)OCCC)=C(C)Nc2nnnn21
InChIInChI=1S/C19H24BrN5O3/c1-4-6-10-27-15-8-7-13(20)11-14(15)17-16(18(26)28-9-5-2)12(3)21-19-22-23-24-25(17)19/h7-8,11,17H,4-6,9-10H2,1-3H3,(H,21,22,24)
InChIKeyVBYFNZDOBUYUDT-UHFFFAOYSA-N
MW450.34 g/mol
LogP3.86
Rot. Bonds8

About propyl 7-(5-bromo-2-butoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

propyl 7-(5-bromo-2-butoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135827215) has the molecular formula C19H24BrN5O3 and a molecular weight of 450.34 g/mol. Its IUPAC name is propyl 7-(5-bromo-2-butoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropyl 7-(5-bromo-2-butoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135827215
Molecular FormulaC19H24BrN5O3
Molecular Weight450.34 g/mol
Exact Mass449.11
IUPAC Namepropyl 7-(5-bromo-2-butoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCOc1ccc(Br)cc1C1C(C(=O)OCCC)=C(C)Nc2nnnn21
InChIInChI=1S/C19H24BrN5O3/c1-4-6-10-27-15-8-7-13(20)11-14(15)17-16(18(26)28-9-5-2)12(3)21-19-22-23-24-25(17)19/h7-8,11,17H,4-6,9-10H2,1-3H3,(H,21,22,24)
InChIKeyVBYFNZDOBUYUDT-UHFFFAOYSA-N
XLogP3.86
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze propyl 7-(5-bromo-2-butoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

propyl (7R)-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135880198
ethyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1178894
7-(5-bromo-2-butoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135805339
ethyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136672344
7-(5-bromo-2-butoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135827221
(7S)-7-(5-bromo-2-propoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136761516
butyl 7-(3-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572437
butyl 7-(5-bromo-2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805712
methyl 7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2976997
7-(5-bromo-2-propoxyphenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 4172911
(7S)-7-(5-bromo-2-propoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135939877
propyl 7-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695656

Frequently Asked Questions

What is the IUPAC name of propyl 7-(5-bromo-2-butoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of propyl 7-(5-bromo-2-butoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135827215) is propyl 7-(5-bromo-2-butoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propyl 7-(5-bromo-2-butoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for propyl 7-(5-bromo-2-butoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOc1ccc(Br)cc1C1C(C(=O)OCCC)=C(C)Nc2nnnn21.
What is the InChIKey of propyl 7-(5-bromo-2-butoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is VBYFNZDOBUYUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN5O3/c1-4-6-10-27-15-8-7-13(20)11-14(15)17-16(18(26)28-9-5-2)12(3)21-19-22-23-24-25(17)19/h7-8,11,17H,4-6,9-10H2,1-3H3,(H,21,22,24).
What are the key properties of propyl 7-(5-bromo-2-butoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
propyl 7-(5-bromo-2-butoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 450.34 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 7-(5-bromo-2-butoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135827215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).