1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylic acid

C19H19FN2O3 — CID 142502660

IUPAC1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylic acid
SMILESCc1cccc(F)c1CN1C(=O)N(C)C(C)c2ccc(C(=O)O)cc21
InChIInChI=1S/C19H19FN2O3/c1-11-5-4-6-16(20)15(11)10-22-17-9-13(18(23)24)7-8-14(17)12(2)21(3)19(22)25/h4-9,12H,10H2,1-3H3,(H,23,24)
InChIKeyVRKCHXBWZKJEHB-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.97
Rot. Bonds3

About 1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylic acid

1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylic acid (PubChem CID 142502660) has the molecular formula C19H19FN2O3 and a molecular weight of 342.37 g/mol. Its IUPAC name is 1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylic acid
PubChem CID142502660
Molecular FormulaC19H19FN2O3
Molecular Weight342.37 g/mol
Exact Mass342.14
IUPAC Name1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylic acid
SMILESCc1cccc(F)c1CN1C(=O)N(C)C(C)c2ccc(C(=O)O)cc21
InChIInChI=1S/C19H19FN2O3/c1-11-5-4-6-16(20)15(11)10-22-17-9-13(18(23)24)7-8-14(17)12(2)21(3)19(22)25/h4-9,12H,10H2,1-3H3,(H,23,24)
InChIKeyVRKCHXBWZKJEHB-UHFFFAOYSA-N
XLogP3.97
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylic acid?
The IUPAC name of 1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylic acid (CID 142502660) is 1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylic acid.
What is the SMILES notation for 1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylic acid?
The canonical SMILES for 1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylic acid is Cc1cccc(F)c1CN1C(=O)N(C)C(C)c2ccc(C(=O)O)cc21.
What is the InChIKey of 1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylic acid?
The InChIKey is VRKCHXBWZKJEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3/c1-11-5-4-6-16(20)15(11)10-22-17-9-13(18(23)24)7-8-14(17)12(2)21(3)19(22)25/h4-9,12H,10H2,1-3H3,(H,23,24).
What are the key properties of 1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylic acid?
1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylic acid has a molecular weight of 342.37 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylic acid is sourced from PubChem (CID 142502660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).