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

C16H18ClN5O2 — CID 135476886

IUPACbutyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccccc1Cl
InChIInChI=1S/C16H18ClN5O2/c1-3-4-9-24-15(23)13-10(2)18-16-19-20-21-22(16)14(13)11-7-5-6-8-12(11)17/h5-8,14H,3-4,9H2,1-2H3,(H,18,19,21)
InChIKeyNDXSKQHWYDGVEF-UHFFFAOYSA-N
MW347.81 g/mol
LogP2.96
Rot. Bonds5

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

butyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135476886) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is butyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebutyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135476886
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC Namebutyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccccc1Cl
InChIInChI=1S/C16H18ClN5O2/c1-3-4-9-24-15(23)13-10(2)18-16-19-20-21-22(16)14(13)11-7-5-6-8-12(11)17/h5-8,14H,3-4,9H2,1-2H3,(H,18,19,21)
InChIKeyNDXSKQHWYDGVEF-UHFFFAOYSA-N
XLogP2.96
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 7-(2-chlorophenyl)-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

Ethyl 7-(4-fluorophenyl)-5-propyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 666096
Ethyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetraazolo[1,5-a]pyrimidine-6-carboxylate
CID 2791024
Methyl 5-(4-chlorophenyl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 3245766
2-Methoxyethyl 5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 667365
7-(2,4-Dichloro-phenyl)-5-methyl-4,7-dihydro-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid methyl ester
CID 646777
Ethyl 7-(4-chlorophenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790885
Methyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2791025
Ethyl 7-(2-fluorophenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxylate
CID 3237726
Isopropyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4086083
Pentyl 7-(2-chlorophenyl)-5-methyl-4H,7H-[1,2,3,4]tetrazolo[1,5-A]pyrimidine-6-carboxylate
CID 135476879
Ethyl 5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5080482
Ethyl 7-(2,3-dichlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136035297

Frequently Asked Questions

What is the IUPAC name of butyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of butyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135476886) is butyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for butyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for butyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccccc1Cl.
What is the InChIKey of butyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is NDXSKQHWYDGVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2/c1-3-4-9-24-15(23)13-10(2)18-16-19-20-21-22(16)14(13)11-7-5-6-8-12(11)17/h5-8,14H,3-4,9H2,1-2H3,(H,18,19,21).
What are the key properties of butyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
butyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 347.81 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135476886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).