2-butyl-6-hydroxy-3-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]quinazolin-4-one

C26H28N6O2 — CID 23585797

IUPAC2-butyl-6-hydroxy-3-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
SMILESCCCCc1nc2ccc(O)cc2c(=O)n1Cc1ccc(-c2ccccc2C2NNNN2)cc1
InChIInChI=1S/C26H28N6O2/c1-2-3-8-24-27-23-14-13-19(33)15-22(23)26(34)32(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25-28-30-31-29-25/h4-7,9-15,25,28-31,33H,2-3,8,16H2,1H3
InChIKeyUAVQQBUWDOHSGA-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.28
Rot. Bonds7

About 2-butyl-6-hydroxy-3-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]quinazolin-4-one

2-butyl-6-hydroxy-3-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]quinazolin-4-one (PubChem CID 23585797) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-butyl-6-hydroxy-3-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-butyl-6-hydroxy-3-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
PubChem CID23585797
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name2-butyl-6-hydroxy-3-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
SMILESCCCCc1nc2ccc(O)cc2c(=O)n1Cc1ccc(-c2ccccc2C2NNNN2)cc1
InChIInChI=1S/C26H28N6O2/c1-2-3-8-24-27-23-14-13-19(33)15-22(23)26(34)32(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25-28-30-31-29-25/h4-7,9-15,25,28-31,33H,2-3,8,16H2,1H3
InChIKeyUAVQQBUWDOHSGA-UHFFFAOYSA-N
XLogP3.28
TPSA103.24 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756345
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-(thiophen-2-yloxymethyl)quinazolin-4-one
CID 19099546
2-butyl-6-[(3-methylphenoxy)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 19100846
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
2-[4-[[2-butyl-6-[(3S,5R)-5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]-4-oxoquinazolin-3-yl]methyl]phenyl]benzonitrile
CID 57075073
6-acetyl-2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 15233930
[2-butyl-4-oxo-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]methyl methanesulfonate
CID 19099543
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 19087824
2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylic acid
CID 67838065
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one
CID 139650665

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-hydroxy-3-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?
The IUPAC name of 2-butyl-6-hydroxy-3-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]quinazolin-4-one (CID 23585797) is 2-butyl-6-hydroxy-3-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-butyl-6-hydroxy-3-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?
The canonical SMILES for 2-butyl-6-hydroxy-3-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]quinazolin-4-one is CCCCc1nc2ccc(O)cc2c(=O)n1Cc1ccc(-c2ccccc2C2NNNN2)cc1.
What is the InChIKey of 2-butyl-6-hydroxy-3-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?
The InChIKey is UAVQQBUWDOHSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-2-3-8-24-27-23-14-13-19(33)15-22(23)26(34)32(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25-28-30-31-29-25/h4-7,9-15,25,28-31,33H,2-3,8,16H2,1H3.
What are the key properties of 2-butyl-6-hydroxy-3-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?
2-butyl-6-hydroxy-3-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]quinazolin-4-one has a molecular weight of 456.55 g/mol, XLogP of 3.28, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-hydroxy-3-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 23585797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).