7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine

C20H18BrF2N5O — CID 4198536

IUPAC7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESCC(C)c1ccc(C2=CC(c3cc(Br)ccc3OC(F)F)n3nnnc3N2)cc1
InChIInChI=1S/C20H18BrF2N5O/c1-11(2)12-3-5-13(6-4-12)16-10-17(28-20(24-16)25-26-27-28)15-9-14(21)7-8-18(15)29-19(22)23/h3-11,17,19H,1-2H3,(H,24,25,27)
InChIKeyKBZWHXJUFVZIDA-UHFFFAOYSA-N
MW462.30 g/mol
LogP5.22
Rot. Bonds5

About 7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine

7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (PubChem CID 4198536) has the molecular formula C20H18BrF2N5O and a molecular weight of 462.30 g/mol. Its IUPAC name is 7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
PubChem CID4198536
Molecular FormulaC20H18BrF2N5O
Molecular Weight462.30 g/mol
Exact Mass461.07
IUPAC Name7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESCC(C)c1ccc(C2=CC(c3cc(Br)ccc3OC(F)F)n3nnnc3N2)cc1
InChIInChI=1S/C20H18BrF2N5O/c1-11(2)12-3-5-13(6-4-12)16-10-17(28-20(24-16)25-26-27-28)15-9-14(21)7-8-18(15)29-19(22)23/h3-11,17,19H,1-2H3,(H,24,25,27)
InChIKeyKBZWHXJUFVZIDA-UHFFFAOYSA-N
XLogP5.22
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.30
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (CID 4198536) is 7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is CC(C)c1ccc(C2=CC(c3cc(Br)ccc3OC(F)F)n3nnnc3N2)cc1.
What is the InChIKey of 7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is KBZWHXJUFVZIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF2N5O/c1-11(2)12-3-5-13(6-4-12)16-10-17(28-20(24-16)25-26-27-28)15-9-14(21)7-8-18(15)29-19(22)23/h3-11,17,19H,1-2H3,(H,24,25,27).
What are the key properties of 7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 462.30 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-propan-2-ylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4198536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).