butyl 7-(3-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C16H18BrN5O2 — CID 135572437

IUPACbutyl 7-(3-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCOC(=O)C1=C(C)Nc2nnnn2C1c1cccc(Br)c1
InChIInChI=1S/C16H18BrN5O2/c1-3-4-8-24-15(23)13-10(2)18-16-19-20-21-22(16)14(13)11-6-5-7-12(17)9-11/h5-7,9,14H,3-4,8H2,1-2H3,(H,18,19,21)
InChIKeyUCPPLCAERJMAGA-UHFFFAOYSA-N
MW392.26 g/mol
LogP3.07
Rot. Bonds5

About butyl 7-(3-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

butyl 7-(3-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135572437) has the molecular formula C16H18BrN5O2 and a molecular weight of 392.26 g/mol. Its IUPAC name is butyl 7-(3-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebutyl 7-(3-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135572437
Molecular FormulaC16H18BrN5O2
Molecular Weight392.26 g/mol
Exact Mass391.06
IUPAC Namebutyl 7-(3-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCOC(=O)C1=C(C)Nc2nnnn2C1c1cccc(Br)c1
InChIInChI=1S/C16H18BrN5O2/c1-3-4-8-24-15(23)13-10(2)18-16-19-20-21-22(16)14(13)11-6-5-7-12(17)9-11/h5-7,9,14H,3-4,8H2,1-2H3,(H,18,19,21)
InChIKeyUCPPLCAERJMAGA-UHFFFAOYSA-N
XLogP3.07
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 7-(3-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633137
pentyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135573115
butyl 7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805767
butyl 7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572435
pentyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842912
propyl 7-(5-bromo-2-butoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827215
pentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136672365
ethyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 4166925
butyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805780
heptyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719959
butyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805840
heptyl (7S)-7-(4-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719954

Frequently Asked Questions

What is the IUPAC name of butyl 7-(3-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of butyl 7-(3-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135572437) is butyl 7-(3-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for butyl 7-(3-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for butyl 7-(3-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOC(=O)C1=C(C)Nc2nnnn2C1c1cccc(Br)c1.
What is the InChIKey of butyl 7-(3-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is UCPPLCAERJMAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O2/c1-3-4-8-24-15(23)13-10(2)18-16-19-20-21-22(16)14(13)11-6-5-7-12(17)9-11/h5-7,9,14H,3-4,8H2,1-2H3,(H,18,19,21).
What are the key properties of butyl 7-(3-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
butyl 7-(3-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 392.26 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-(3-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135572437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).