2-butyl-3-[[4-[[2-chloro-3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-6-methylquinazolin-4-one

C28H27ClN6O2 — CID 67756659

IUPAC2-butyl-3-[[4-[[2-chloro-3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-6-methylquinazolin-4-one
SMILESCCCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(OCc2cccc(-c3nn[nH]n3)c2Cl)cc1
InChIInChI=1S/C28H27ClN6O2/c1-3-4-8-25-30-24-14-9-18(2)15-23(24)28(36)35(25)16-19-10-12-21(13-11-19)37-17-20-6-5-7-22(26(20)29)27-31-33-34-32-27/h5-7,9-15H,3-4,8,16-17H2,1-2H3,(H,31,32,33,34)
InChIKeyBUGZKUDSSDMLGC-UHFFFAOYSA-N
MW515.02 g/mol
LogP5.51
Rot. Bonds9

About 2-butyl-3-[[4-[[2-chloro-3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-6-methylquinazolin-4-one

2-butyl-3-[[4-[[2-chloro-3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-6-methylquinazolin-4-one (PubChem CID 67756659) has the molecular formula C28H27ClN6O2 and a molecular weight of 515.02 g/mol. Its IUPAC name is 2-butyl-3-[[4-[[2-chloro-3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-6-methylquinazolin-4-one.

Molecular Properties

Compound Name2-butyl-3-[[4-[[2-chloro-3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-6-methylquinazolin-4-one
PubChem CID67756659
Molecular FormulaC28H27ClN6O2
Molecular Weight515.02 g/mol
Exact Mass514.19
IUPAC Name2-butyl-3-[[4-[[2-chloro-3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-6-methylquinazolin-4-one
SMILESCCCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(OCc2cccc(-c3nn[nH]n3)c2Cl)cc1
InChIInChI=1S/C28H27ClN6O2/c1-3-4-8-25-30-24-14-9-18(2)15-23(24)28(36)35(25)16-19-10-12-21(13-11-19)37-17-20-6-5-7-22(26(20)29)27-31-33-34-32-27/h5-7,9-15H,3-4,8,16-17H2,1-2H3,(H,31,32,33,34)
InChIKeyBUGZKUDSSDMLGC-UHFFFAOYSA-N
XLogP5.51
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.02
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-butyl-3-[[4-[[2-chloro-3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-6-methylquinazolin-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-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
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-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-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one
CID 139650665
methyl 2-butyl-1-[[4-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-4-methyl-6-oxopyrimidine-5-carboxylate
CID 67756462
2-butyl-6-(2-chlorophenyl)-3-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]pyrimidin-4-one
CID 67757410
methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate
CID 15291262
2-butyl-5-(2-chlorophenyl)-3-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]pyrimidin-4-one
CID 67757362
2-butyl-6,7,8-trimethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 131873108

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[4-[[2-chloro-3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-6-methylquinazolin-4-one?
The IUPAC name of 2-butyl-3-[[4-[[2-chloro-3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-6-methylquinazolin-4-one (CID 67756659) is 2-butyl-3-[[4-[[2-chloro-3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-6-methylquinazolin-4-one.
What is the SMILES notation for 2-butyl-3-[[4-[[2-chloro-3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-6-methylquinazolin-4-one?
The canonical SMILES for 2-butyl-3-[[4-[[2-chloro-3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-6-methylquinazolin-4-one is CCCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(OCc2cccc(-c3nn[nH]n3)c2Cl)cc1.
What is the InChIKey of 2-butyl-3-[[4-[[2-chloro-3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-6-methylquinazolin-4-one?
The InChIKey is BUGZKUDSSDMLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O2/c1-3-4-8-25-30-24-14-9-18(2)15-23(24)28(36)35(25)16-19-10-12-21(13-11-19)37-17-20-6-5-7-22(26(20)29)27-31-33-34-32-27/h5-7,9-15H,3-4,8,16-17H2,1-2H3,(H,31,32,33,34).
What are the key properties of 2-butyl-3-[[4-[[2-chloro-3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-6-methylquinazolin-4-one?
2-butyl-3-[[4-[[2-chloro-3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-6-methylquinazolin-4-one has a molecular weight of 515.02 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[[4-[[2-chloro-3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-6-methylquinazolin-4-one is sourced from PubChem (CID 67756659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).