butyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C14H16BrN5O3 — CID 135805840

IUPACbutyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(Br)o1
InChIInChI=1S/C14H16BrN5O3/c1-3-4-7-22-13(21)11-8(2)16-14-17-18-19-20(14)12(11)9-5-6-10(15)23-9/h5-6,12H,3-4,7H2,1-2H3,(H,16,17,19)
InChIKeyJSCFAGUIIUECPA-UHFFFAOYSA-N
MW382.22 g/mol
LogP2.66
Rot. Bonds5

About butyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

butyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135805840) has the molecular formula C14H16BrN5O3 and a molecular weight of 382.22 g/mol. Its IUPAC name is butyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebutyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135805840
Molecular FormulaC14H16BrN5O3
Molecular Weight382.22 g/mol
Exact Mass381.04
IUPAC Namebutyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(Br)o1
InChIInChI=1S/C14H16BrN5O3/c1-3-4-7-22-13(21)11-8(2)16-14-17-18-19-20(14)12(11)9-5-6-10(15)23-9/h5-6,12H,3-4,7H2,1-2H3,(H,16,17,19)
InChIKeyJSCFAGUIIUECPA-UHFFFAOYSA-N
XLogP2.66
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-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

butyl 7-(3-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572437
pentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136672365
heptyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719959
ethyl (7R)-7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1194656
ethyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4525971
heptyl (7S)-7-(4-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719954
octyl (7R)-5-methyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136843412
methyl (7S)-5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135759567
propyl 7-(5-bromo-2-butoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827215
heptyl 7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572491
4-(5-methyl-6-pentoxycarbonyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)benzoic acid
CID 135633104
butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 3239549

Frequently Asked Questions

What is the IUPAC name of butyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of butyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135805840) is butyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for butyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for butyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(Br)o1.
What is the InChIKey of butyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is JSCFAGUIIUECPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5O3/c1-3-4-7-22-13(21)11-8(2)16-14-17-18-19-20(14)12(11)9-5-6-10(15)23-9/h5-6,12H,3-4,7H2,1-2H3,(H,16,17,19).
What are the key properties of butyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
butyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 382.22 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135805840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).