2-butyl-6-(phenoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one

C33H30N6O2 — CID 18942283

IUPAC2-butyl-6-(phenoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
SMILESCCCCc1nc2ccc(COc3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C33H30N6O2/c1-2-3-13-31-34-30-19-16-24(22-41-26-9-5-4-6-10-26)20-29(30)33(40)39(31)21-23-14-17-25(18-15-23)27-11-7-8-12-28(27)32-35-37-38-36-32/h4-12,14-20H,2-3,13,21-22H2,1H3,(H,35,36,37,38)
InChIKeyJMNRLNBNUQTFNG-UHFFFAOYSA-N
MW542.64 g/mol
LogP6.21
Rot. Bonds10

About 2-butyl-6-(phenoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one

2-butyl-6-(phenoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one (PubChem CID 18942283) has the molecular formula C33H30N6O2 and a molecular weight of 542.64 g/mol. Its IUPAC name is 2-butyl-6-(phenoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-butyl-6-(phenoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
PubChem CID18942283
Molecular FormulaC33H30N6O2
Molecular Weight542.64 g/mol
Exact Mass542.24
IUPAC Name2-butyl-6-(phenoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
SMILESCCCCc1nc2ccc(COc3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C33H30N6O2/c1-2-3-13-31-34-30-19-16-24(22-41-26-9-5-4-6-10-26)20-29(30)33(40)39(31)21-23-14-17-25(18-15-23)27-11-7-8-12-28(27)32-35-37-38-36-32/h4-12,14-20H,2-3,13,21-22H2,1H3,(H,35,36,37,38)
InChIKeyJMNRLNBNUQTFNG-UHFFFAOYSA-N
XLogP6.21
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-butyl-6-(phenoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one with MolForge

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Related Compounds

2-butyl-6-[(3-methylphenoxy)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 19100846
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-(thiophen-2-yloxymethyl)quinazolin-4-one
CID 19099546
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one
CID 139650665
2-butyl-3-[[4-[[2-chloro-3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-6-methylquinazolin-4-one
CID 67756659
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 19087824
2-butyl-7-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-4-one
CID 139650663
2-butyl-6,7,8-trimethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 131873108
2-butyl-6-[hydroxy(oxolan-2-yl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 19098122
2-butyl-6-[5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 18942282
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
2-butyl-6-(2-chlorophenyl)-3-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]pyrimidin-4-one
CID 67757410
2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 15355268

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-(phenoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?
The IUPAC name of 2-butyl-6-(phenoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one (CID 18942283) is 2-butyl-6-(phenoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-butyl-6-(phenoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?
The canonical SMILES for 2-butyl-6-(phenoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one is CCCCc1nc2ccc(COc3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-butyl-6-(phenoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?
The InChIKey is JMNRLNBNUQTFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6O2/c1-2-3-13-31-34-30-19-16-24(22-41-26-9-5-4-6-10-26)20-29(30)33(40)39(31)21-23-14-17-25(18-15-23)27-11-7-8-12-28(27)32-35-37-38-36-32/h4-12,14-20H,2-3,13,21-22H2,1H3,(H,35,36,37,38).
What are the key properties of 2-butyl-6-(phenoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?
2-butyl-6-(phenoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one has a molecular weight of 542.64 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-(phenoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 18942283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).