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

C18H14BrF2N5O — CID 4172581

IUPAC7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESCc1ccc(C2=CC(c3cc(Br)ccc3OC(F)F)n3nnnc3N2)cc1
InChIInChI=1S/C18H14BrF2N5O/c1-10-2-4-11(5-3-10)14-9-15(26-18(22-14)23-24-25-26)13-8-12(19)6-7-16(13)27-17(20)21/h2-9,15,17H,1H3,(H,22,23,25)
InChIKeyRIKHWKVOGRJOCG-UHFFFAOYSA-N
MW434.24 g/mol
LogP4.40
Rot. Bonds4

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

7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (PubChem CID 4172581) has the molecular formula C18H14BrF2N5O and a molecular weight of 434.24 g/mol. Its IUPAC name is 7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
PubChem CID4172581
Molecular FormulaC18H14BrF2N5O
Molecular Weight434.24 g/mol
Exact Mass433.03
IUPAC Name7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESCc1ccc(C2=CC(c3cc(Br)ccc3OC(F)F)n3nnnc3N2)cc1
InChIInChI=1S/C18H14BrF2N5O/c1-10-2-4-11(5-3-10)14-9-15(26-18(22-14)23-24-25-26)13-8-12(19)6-7-16(13)27-17(20)21/h2-9,15,17H,1H3,(H,22,23,25)
InChIKeyRIKHWKVOGRJOCG-UHFFFAOYSA-N
XLogP4.40
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.24
LogP ≤ 54.40
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-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (CID 4172581) is 7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is Cc1ccc(C2=CC(c3cc(Br)ccc3OC(F)F)n3nnnc3N2)cc1.
What is the InChIKey of 7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is RIKHWKVOGRJOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF2N5O/c1-10-2-4-11(5-3-10)14-9-15(26-18(22-14)23-24-25-26)13-8-12(19)6-7-16(13)27-17(20)21/h2-9,15,17H,1H3,(H,22,23,25).
What are the key properties of 7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 434.24 g/mol, XLogP of 4.40, 4 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-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4172581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).