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

C34H32N6O2 — CID 19100846

IUPAC2-butyl-6-[(3-methylphenoxy)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
SMILESCCCCc1nc2ccc(COc3cccc(C)c3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C34H32N6O2/c1-3-4-12-32-35-31-18-15-25(22-42-27-9-7-8-23(2)19-27)20-30(31)34(41)40(32)21-24-13-16-26(17-14-24)28-10-5-6-11-29(28)33-36-38-39-37-33/h5-11,13-20H,3-4,12,21-22H2,1-2H3,(H,36,37,38,39)
InChIKeyAODFMIUHGGOAJW-UHFFFAOYSA-N
MW556.67 g/mol
LogP6.52
Rot. Bonds10

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

2-butyl-6-[(3-methylphenoxy)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one (PubChem CID 19100846) has the molecular formula C34H32N6O2 and a molecular weight of 556.67 g/mol. Its IUPAC name is 2-butyl-6-[(3-methylphenoxy)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-butyl-6-[(3-methylphenoxy)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
PubChem CID19100846
Molecular FormulaC34H32N6O2
Molecular Weight556.67 g/mol
Exact Mass556.26
IUPAC Name2-butyl-6-[(3-methylphenoxy)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
SMILESCCCCc1nc2ccc(COc3cccc(C)c3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C34H32N6O2/c1-3-4-12-32-35-31-18-15-25(22-42-27-9-7-8-23(2)19-27)20-30(31)34(41)40(32)21-24-13-16-26(17-14-24)28-10-5-6-11-29(28)33-36-38-39-37-33/h5-11,13-20H,3-4,12,21-22H2,1-2H3,(H,36,37,38,39)
InChIKeyAODFMIUHGGOAJW-UHFFFAOYSA-N
XLogP6.52
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-butyl-6-(phenoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 18942283
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-chloro-3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-6-methylquinazolin-4-one
CID 67756659
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one
CID 139650665
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
sodium;2-butyl-6-methyl-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]quinazolin-4-one;dihydrogen phosphate
CID 23716304
2-butyl-6,7,8-trimethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 131873108
2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 15355268
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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[(3-methylphenoxy)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?
The IUPAC name of 2-butyl-6-[(3-methylphenoxy)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one (CID 19100846) is 2-butyl-6-[(3-methylphenoxy)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-butyl-6-[(3-methylphenoxy)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?
The canonical SMILES for 2-butyl-6-[(3-methylphenoxy)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one is CCCCc1nc2ccc(COc3cccc(C)c3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-butyl-6-[(3-methylphenoxy)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?
The InChIKey is AODFMIUHGGOAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N6O2/c1-3-4-12-32-35-31-18-15-25(22-42-27-9-7-8-23(2)19-27)20-30(31)34(41)40(32)21-24-13-16-26(17-14-24)28-10-5-6-11-29(28)33-36-38-39-37-33/h5-11,13-20H,3-4,12,21-22H2,1-2H3,(H,36,37,38,39).
What are the key properties of 2-butyl-6-[(3-methylphenoxy)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?
2-butyl-6-[(3-methylphenoxy)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one has a molecular weight of 556.67 g/mol, XLogP of 6.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[(3-methylphenoxy)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 19100846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).