4-[5-(4-bromophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline

C18H17BrN6 — CID 2921747

IUPAC4-[5-(4-bromophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2C=C(c3ccc(Br)cc3)Nc3nnnn32)cc1
InChIInChI=1S/C18H17BrN6/c1-24(2)15-9-5-13(6-10-15)17-11-16(12-3-7-14(19)8-4-12)20-18-21-22-23-25(17)18/h3-11,17H,1-2H3,(H,20,21,23)
InChIKeyCOMSVUTXEQMBSD-UHFFFAOYSA-N
MW397.28 g/mol
LogP3.56
Rot. Bonds3

About 4-[5-(4-bromophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline

4-[5-(4-bromophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline (PubChem CID 2921747) has the molecular formula C18H17BrN6 and a molecular weight of 397.28 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
PubChem CID2921747
Molecular FormulaC18H17BrN6
Molecular Weight397.28 g/mol
Exact Mass396.07
IUPAC Name4-[5-(4-bromophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2C=C(c3ccc(Br)cc3)Nc3nnnn32)cc1
InChIInChI=1S/C18H17BrN6/c1-24(2)15-9-5-13(6-10-15)17-11-16(12-3-7-14(19)8-4-12)20-18-21-22-23-25(17)18/h3-11,17H,1-2H3,(H,20,21,23)
InChIKeyCOMSVUTXEQMBSD-UHFFFAOYSA-N
XLogP3.56
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-(4-bromophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline (CID 2921747) is 4-[5-(4-bromophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-(4-bromophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-(4-bromophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline is CN(C)c1ccc(C2C=C(c3ccc(Br)cc3)Nc3nnnn32)cc1.
What is the InChIKey of 4-[5-(4-bromophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?
The InChIKey is COMSVUTXEQMBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN6/c1-24(2)15-9-5-13(6-10-15)17-11-16(12-3-7-14(19)8-4-12)20-18-21-22-23-25(17)18/h3-11,17H,1-2H3,(H,20,21,23).
What are the key properties of 4-[5-(4-bromophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?
4-[5-(4-bromophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline has a molecular weight of 397.28 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline is sourced from PubChem (CID 2921747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).