methyl 4-(8-methyl-4-oxo-3H-quinazolin-2-yl)benzoate

C17H14N2O3 — CID 135433854

IUPACmethyl 4-(8-methyl-4-oxo-3H-quinazolin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3c(C)cccc3c(=O)[nH]2)cc1
InChIInChI=1S/C17H14N2O3/c1-10-4-3-5-13-14(10)18-15(19-16(13)20)11-6-8-12(9-7-11)17(21)22-2/h3-9H,1-2H3,(H,18,19,20)
InChIKeyINIBNMGTPXJURH-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.69
Rot. Bonds2

About methyl 4-(8-methyl-4-oxo-3H-quinazolin-2-yl)benzoate

methyl 4-(8-methyl-4-oxo-3H-quinazolin-2-yl)benzoate (PubChem CID 135433854) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 4-(8-methyl-4-oxo-3H-quinazolin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(8-methyl-4-oxo-3H-quinazolin-2-yl)benzoate
PubChem CID135433854
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Namemethyl 4-(8-methyl-4-oxo-3H-quinazolin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3c(C)cccc3c(=O)[nH]2)cc1
InChIInChI=1S/C17H14N2O3/c1-10-4-3-5-13-14(10)18-15(19-16(13)20)11-6-8-12(9-7-11)17(21)22-2/h3-9H,1-2H3,(H,18,19,20)
InChIKeyINIBNMGTPXJURH-UHFFFAOYSA-N
XLogP2.69
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Methoxy-phenyl)-8-methyl-3H-quinazolin-4-one
CID 135407310
8-Methyl-2-(4-Methylphenyl)-3,4-Dihydroquinazolin-4-One
CID 135566969
Tankyrase-IN-2
CID 136236981
6-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-8-methyl-3H-quinazolin-4-one
CID 136236998
Benzoic acid, o-(2-methyl-3-(4(3H)-quinazolinonyl)), methyl ester
CID 16175
Benzyl N-{[4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)phenyl]methyl}carbamate
CID 135566971
methyl 4-[(E)-2-(4-oxo-1H-quinazolin-2-yl)ethenyl]benzoate
CID 135681156
4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoic acid
CID 135681222
Methyl 2-(chloromethyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylate
CID 135520070
benzyl N-[[4-(8-methyl-4-oxo-3H-quinazolin-2-yl)phenyl]methyl]carbamate
CID 136215774
6-fluoro-2-[4-(1-hydroxy-1-methyl-ethyl)-phenyl]-3H-quinazolin-4-one
CID 136236970
8-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-quinazolin-4-one
CID 136236972

Frequently Asked Questions

What is the IUPAC name of methyl 4-(8-methyl-4-oxo-3H-quinazolin-2-yl)benzoate?
The IUPAC name of methyl 4-(8-methyl-4-oxo-3H-quinazolin-2-yl)benzoate (CID 135433854) is methyl 4-(8-methyl-4-oxo-3H-quinazolin-2-yl)benzoate.
What is the SMILES notation for methyl 4-(8-methyl-4-oxo-3H-quinazolin-2-yl)benzoate?
The canonical SMILES for methyl 4-(8-methyl-4-oxo-3H-quinazolin-2-yl)benzoate is COC(=O)c1ccc(-c2nc3c(C)cccc3c(=O)[nH]2)cc1.
What is the InChIKey of methyl 4-(8-methyl-4-oxo-3H-quinazolin-2-yl)benzoate?
The InChIKey is INIBNMGTPXJURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-10-4-3-5-13-14(10)18-15(19-16(13)20)11-6-8-12(9-7-11)17(21)22-2/h3-9H,1-2H3,(H,18,19,20).
What are the key properties of methyl 4-(8-methyl-4-oxo-3H-quinazolin-2-yl)benzoate?
methyl 4-(8-methyl-4-oxo-3H-quinazolin-2-yl)benzoate has a molecular weight of 294.31 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(8-methyl-4-oxo-3H-quinazolin-2-yl)benzoate is sourced from PubChem (CID 135433854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).