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

C20H21FN2O3 — CID 166997421

IUPACmethyl (4R)-1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1c(C)cccc1F)C(=O)N(C)[C@@H]2C
InChIInChI=1S/C20H21FN2O3/c1-12-6-5-7-17(21)16(12)11-23-18-10-14(19(24)26-4)8-9-15(18)13(2)22(3)20(23)25/h5-10,13H,11H2,1-4H3/t13-/m1/s1
InChIKeyYHJSTSWUTJHMEK-CYBMUJFWSA-N
MW356.40 g/mol
LogP4.05
Rot. Bonds3

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

methyl (4R)-1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate (PubChem CID 166997421) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is methyl (4R)-1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate
PubChem CID166997421
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Namemethyl (4R)-1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1c(C)cccc1F)C(=O)N(C)[C@@H]2C
InChIInChI=1S/C20H21FN2O3/c1-12-6-5-7-17(21)16(12)11-23-18-10-14(19(24)26-4)8-9-15(18)13(2)22(3)20(23)25/h5-10,13H,11H2,1-4H3/t13-/m1/s1
InChIKeyYHJSTSWUTJHMEK-CYBMUJFWSA-N
XLogP4.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (4R)-1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate with MolForge

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Related Compounds

1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylic acid
CID 142502660
methyl (4S)-1-[(2,6-difluoro-4-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate
CID 142502656
(4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-fluoro-6-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxamide
CID 146546906
[2-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carbonyl]amino]methyl]-3-fluorophenyl] dihydrogen phosphate
CID 146546792
1-[(4-amino-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146547077
methyl 1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinoline-7-carboxylate
CID 142502304
(4S)-1-[(3-carbamoyl-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546867
1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546982
(4S)-1-[(2-fluoro-4-methylphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502742
1-[(4-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502772
[4-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy] methyl hydrogen phosphate
CID 175599603
2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorobenzoic acid
CID 175026429

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate?
The IUPAC name of methyl (4R)-1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate (CID 166997421) is methyl (4R)-1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl (4R)-1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate?
The canonical SMILES for methyl (4R)-1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(c1)N(Cc1c(C)cccc1F)C(=O)N(C)[C@@H]2C.
What is the InChIKey of methyl (4R)-1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate?
The InChIKey is YHJSTSWUTJHMEK-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-12-6-5-7-17(21)16(12)11-23-18-10-14(19(24)26-4)8-9-15(18)13(2)22(3)20(23)25/h5-10,13H,11H2,1-4H3/t13-/m1/s1.
What are the key properties of methyl (4R)-1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate?
methyl (4R)-1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate is sourced from PubChem (CID 166997421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).