3-[(4-methoxyphenyl)methyl]-1-methyl-4-oxo-2H-quinazoline-6-carboxylic acid

C18H18N2O4 — CID 22482139

IUPAC3-[(4-methoxyphenyl)methyl]-1-methyl-4-oxo-2H-quinazoline-6-carboxylic acid
SMILESCOc1ccc(CN2CN(C)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C18H18N2O4/c1-19-11-20(10-12-3-6-14(24-2)7-4-12)17(21)15-9-13(18(22)23)5-8-16(15)19/h3-9H,10-11H2,1-2H3,(H,22,23)
InChIKeyVKXMDLXGOBLKAT-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.44
Rot. Bonds4

About 3-[(4-methoxyphenyl)methyl]-1-methyl-4-oxo-2H-quinazoline-6-carboxylic acid

3-[(4-methoxyphenyl)methyl]-1-methyl-4-oxo-2H-quinazoline-6-carboxylic acid (PubChem CID 22482139) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-1-methyl-4-oxo-2H-quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-1-methyl-4-oxo-2H-quinazoline-6-carboxylic acid
PubChem CID22482139
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name3-[(4-methoxyphenyl)methyl]-1-methyl-4-oxo-2H-quinazoline-6-carboxylic acid
SMILESCOc1ccc(CN2CN(C)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C18H18N2O4/c1-19-11-20(10-12-3-6-14(24-2)7-4-12)17(21)15-9-13(18(22)23)5-8-16(15)19/h3-9H,10-11H2,1-2H3,(H,22,23)
InChIKeyVKXMDLXGOBLKAT-UHFFFAOYSA-N
XLogP2.44
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate
CID 58243740
1-[(4-methoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 80502819
2-[(4-methoxyphenyl)methyl]-5-(3-methylbutanoyl)-3H-isoindol-1-one
CID 58243705
2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]acetic acid
CID 174188826
4-hydroxy-3-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 108753883
N-methoxy-2-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carboxamide
CID 169179758
2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid
CID 67265769
1-benzyl-4-(4-methoxybenzoyl)piperazin-2-one
CID 145164386
3-[(4-methoxyphenyl)methyl]-2-phenyl-4H-quinazoline-7-carboxylic acid
CID 102301423
N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-1,2,2-trimethyl-4-oxoquinazoline-6-carboxamide
CID 142804203
4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 126645265

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-1-methyl-4-oxo-2H-quinazoline-6-carboxylic acid?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-1-methyl-4-oxo-2H-quinazoline-6-carboxylic acid (CID 22482139) is 3-[(4-methoxyphenyl)methyl]-1-methyl-4-oxo-2H-quinazoline-6-carboxylic acid.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-1-methyl-4-oxo-2H-quinazoline-6-carboxylic acid?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-1-methyl-4-oxo-2H-quinazoline-6-carboxylic acid is COc1ccc(CN2CN(C)c3ccc(C(=O)O)cc3C2=O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-1-methyl-4-oxo-2H-quinazoline-6-carboxylic acid?
The InChIKey is VKXMDLXGOBLKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-19-11-20(10-12-3-6-14(24-2)7-4-12)17(21)15-9-13(18(22)23)5-8-16(15)19/h3-9H,10-11H2,1-2H3,(H,22,23).
What are the key properties of 3-[(4-methoxyphenyl)methyl]-1-methyl-4-oxo-2H-quinazoline-6-carboxylic acid?
3-[(4-methoxyphenyl)methyl]-1-methyl-4-oxo-2H-quinazoline-6-carboxylic acid has a molecular weight of 326.35 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-1-methyl-4-oxo-2H-quinazoline-6-carboxylic acid is sourced from PubChem (CID 22482139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).