methyl (4S)-1-[(2,6-difluoro-4-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate

C19H18F2N2O4 — CID 142502656

IUPACmethyl (4S)-1-[(2,6-difluoro-4-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1c(F)cc(O)cc1F)C(=O)N(C)[C@H]2C
InChIInChI=1S/C19H18F2N2O4/c1-10-13-5-4-11(18(25)27-3)6-17(13)23(19(26)22(10)2)9-14-15(20)7-12(24)8-16(14)21/h4-8,10,24H,9H2,1-3H3/t10-/m0/s1
InChIKeyQXUVNWMWKDMJRW-JTQLQIEISA-N
MW376.36 g/mol
LogP3.59
Rot. Bonds3

About methyl (4S)-1-[(2,6-difluoro-4-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate

methyl (4S)-1-[(2,6-difluoro-4-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate (PubChem CID 142502656) has the molecular formula C19H18F2N2O4 and a molecular weight of 376.36 g/mol. Its IUPAC name is methyl (4S)-1-[(2,6-difluoro-4-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-1-[(2,6-difluoro-4-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate
PubChem CID142502656
Molecular FormulaC19H18F2N2O4
Molecular Weight376.36 g/mol
Exact Mass376.12
IUPAC Namemethyl (4S)-1-[(2,6-difluoro-4-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1c(F)cc(O)cc1F)C(=O)N(C)[C@H]2C
InChIInChI=1S/C19H18F2N2O4/c1-10-13-5-4-11(18(25)27-3)6-17(13)23(19(26)22(10)2)9-14-15(20)7-12(24)8-16(14)21/h4-8,10,24H,9H2,1-3H3/t10-/m0/s1
InChIKeyQXUVNWMWKDMJRW-JTQLQIEISA-N
XLogP3.59
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (4R)-1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate
CID 166997421
1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502649
(4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-fluoro-6-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxamide
CID 146546906
1-[(4-amino-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146547077
1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylic acid
CID 142502660
1-[(4-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502772
1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546982
[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
1-[[4-(2-aminoethoxy)-2,6-difluorophenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;hydrochloride
CID 146547019
(4S)-1-[[4-[(2S)-2,3-dihydroxypropoxy]-2,6-difluorophenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546726
[2-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,4-difluorophenyl] dihydrogen phosphate
CID 146546776
[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]methyl dihydrogen phosphate
CID 146546730

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-1-[(2,6-difluoro-4-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate?
The IUPAC name of methyl (4S)-1-[(2,6-difluoro-4-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate (CID 142502656) is methyl (4S)-1-[(2,6-difluoro-4-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl (4S)-1-[(2,6-difluoro-4-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate?
The canonical SMILES for methyl (4S)-1-[(2,6-difluoro-4-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(c1)N(Cc1c(F)cc(O)cc1F)C(=O)N(C)[C@H]2C.
What is the InChIKey of methyl (4S)-1-[(2,6-difluoro-4-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate?
The InChIKey is QXUVNWMWKDMJRW-JTQLQIEISA-N. The full InChI is InChI=1S/C19H18F2N2O4/c1-10-13-5-4-11(18(25)27-3)6-17(13)23(19(26)22(10)2)9-14-15(20)7-12(24)8-16(14)21/h4-8,10,24H,9H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl (4S)-1-[(2,6-difluoro-4-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate?
methyl (4S)-1-[(2,6-difluoro-4-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate has a molecular weight of 376.36 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-1-[(2,6-difluoro-4-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate is sourced from PubChem (CID 142502656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).