2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one

C26H24N6O — CID 19087866

IUPAC2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
SMILESCCCCc1nc2ccccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H24N6O/c1-2-3-12-24-27-23-11-7-6-10-22(23)26(33)32(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-28-30-31-29-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,28,29,30,31)
InChIKeyUBQWVSHGGMIXLR-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.63
Rot. Bonds7

About 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one

2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one (PubChem CID 19087866) has the molecular formula C26H24N6O and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
PubChem CID19087866
Molecular FormulaC26H24N6O
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC Name2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
SMILESCCCCc1nc2ccccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H24N6O/c1-2-3-12-24-27-23-11-7-6-10-22(23)26(33)32(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-28-30-31-29-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,28,29,30,31)
InChIKeyUBQWVSHGGMIXLR-UHFFFAOYSA-N
XLogP4.63
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?
The IUPAC name of 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one (CID 19087866) is 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?
The canonical SMILES for 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one is CCCCc1nc2ccccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?
The InChIKey is UBQWVSHGGMIXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O/c1-2-3-12-24-27-23-11-7-6-10-22(23)26(33)32(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-28-30-31-29-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,28,29,30,31).
What are the key properties of 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one has a molecular weight of 436.52 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 19087866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).