7-(3-bromo-2,6-difluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

C16H11Br2F2N5 — CID 137032756

IUPAC7-(3-bromo-2,6-difluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESFc1ccc(Br)c(F)c1C1CC(c2cccc(Br)c2)Nc2nnnn21
InChIInChI=1S/C16H11Br2F2N5/c17-9-3-1-2-8(6-9)12-7-13(25-16(21-12)22-23-24-25)14-11(19)5-4-10(18)15(14)20/h1-6,12-13H,7H2,(H,21,22,24)
InChIKeyZPGJYNVLLYBBAD-UHFFFAOYSA-N
MW471.10 g/mol
LogP4.62
Rot. Bonds2

About 7-(3-bromo-2,6-difluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

7-(3-bromo-2,6-difluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (PubChem CID 137032756) has the molecular formula C16H11Br2F2N5 and a molecular weight of 471.10 g/mol. Its IUPAC name is 7-(3-bromo-2,6-difluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(3-bromo-2,6-difluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
PubChem CID137032756
Molecular FormulaC16H11Br2F2N5
Molecular Weight471.10 g/mol
Exact Mass468.93
IUPAC Name7-(3-bromo-2,6-difluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESFc1ccc(Br)c(F)c1C1CC(c2cccc(Br)c2)Nc2nnnn21
InChIInChI=1S/C16H11Br2F2N5/c17-9-3-1-2-8(6-9)12-7-13(25-16(21-12)22-23-24-25)14-11(19)5-4-10(18)15(14)20/h1-6,12-13H,7H2,(H,21,22,24)
InChIKeyZPGJYNVLLYBBAD-UHFFFAOYSA-N
XLogP4.62
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.10
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-bromo-2,6-difluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(3-bromo-2,6-difluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (CID 137032756) is 7-(3-bromo-2,6-difluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(3-bromo-2,6-difluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(3-bromo-2,6-difluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is Fc1ccc(Br)c(F)c1C1CC(c2cccc(Br)c2)Nc2nnnn21.
What is the InChIKey of 7-(3-bromo-2,6-difluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is ZPGJYNVLLYBBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2F2N5/c17-9-3-1-2-8(6-9)12-7-13(25-16(21-12)22-23-24-25)14-11(19)5-4-10(18)15(14)20/h1-6,12-13H,7H2,(H,21,22,24).
What are the key properties of 7-(3-bromo-2,6-difluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
7-(3-bromo-2,6-difluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 471.10 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromo-2,6-difluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 137032756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).