6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2,6-difluorobenzoyl)amino]acetate

C29H30F2N4O5 — CID 177030288

IUPAC6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2,6-difluorobenzoyl)amino]acetate
SMILESCOC(=O)CNC(=O)c1c(F)cccc1F.Cc1cccc(Cn2c(=O)c3cc(N(C)C)ccc3n(C)c2=O)c1
InChIInChI=1S/C19H21N3O2.C10H9F2NO3/c1-13-6-5-7-14(10-13)12-22-18(23)16-11-15(20(2)3)8-9-17(16)21(4)19(22)24;1-16-8(14)5-13-10(15)9-6(11)3-2-4-7(9)12/h5-11H,12H2,1-4H3;2-4H,5H2,1H3,(H,13,15)
InChIKeyDIEJYKIQHKESHL-UHFFFAOYSA-N
MW552.58 g/mol
LogP2.99
Rot. Bonds6

About 6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2,6-difluorobenzoyl)amino]acetate

6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2,6-difluorobenzoyl)amino]acetate (PubChem CID 177030288) has the molecular formula C29H30F2N4O5 and a molecular weight of 552.58 g/mol. Its IUPAC name is 6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2,6-difluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2,6-difluorobenzoyl)amino]acetate
PubChem CID177030288
Molecular FormulaC29H30F2N4O5
Molecular Weight552.58 g/mol
Exact Mass552.22
IUPAC Name6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2,6-difluorobenzoyl)amino]acetate
SMILESCOC(=O)CNC(=O)c1c(F)cccc1F.Cc1cccc(Cn2c(=O)c3cc(N(C)C)ccc3n(C)c2=O)c1
InChIInChI=1S/C19H21N3O2.C10H9F2NO3/c1-13-6-5-7-14(10-13)12-22-18(23)16-11-15(20(2)3)8-9-17(16)21(4)19(22)24;1-16-8(14)5-13-10(15)9-6(11)3-2-4-7(9)12/h5-11H,12H2,1-4H3;2-4H,5H2,1H3,(H,13,15)
InChIKeyDIEJYKIQHKESHL-UHFFFAOYSA-N
XLogP2.99
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2,6-difluorobenzoyl)amino]acetate with MolForge

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Related Compounds

6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 177030625
tert-butyl N-(2-cyclobutylidene-2-methoxyethyl)carbamate;6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione
CID 177030348
3-[(3-bromophenyl)methyl]-6-(dimethylamino)-1-methylquinazoline-2,4-dione
CID 177030637
methyl 2-[(4-hydroxy-1,6-dimethyl-2-oxoquinoline-3-carbonyl)amino]acetate
CID 143487152
3-benzyl-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carboxamide
CID 10181036
3-[(3-fluorophenyl)methyl]-6-iodo-1-methylquinazoline-2,4-dione
CID 22281876
methyl 1-methyl-2,4-dioxo-3-(pyridin-3-ylmethyl)quinazoline-6-carboxylate
CID 174470959
4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]oxy-N-ethylbenzamide
CID 121370444
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]acetate
CID 43423009
methyl 2-[[4-(dimethylamino)benzoyl]amino]acetate
CID 27682246
3-[(3-methoxyphenyl)methyl]-1-methylquinazoline-2,4-dione
CID 91254141
2,6-difluoro-N-(2-methoxyprop-2-enyl)benzamide;1-[(3-methylphenyl)methyl]-2,4-bis(trifluoromethyl)benzene
CID 177150379

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2,6-difluorobenzoyl)amino]acetate?
The IUPAC name of 6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2,6-difluorobenzoyl)amino]acetate (CID 177030288) is 6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2,6-difluorobenzoyl)amino]acetate.
What is the SMILES notation for 6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2,6-difluorobenzoyl)amino]acetate?
The canonical SMILES for 6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2,6-difluorobenzoyl)amino]acetate is COC(=O)CNC(=O)c1c(F)cccc1F.Cc1cccc(Cn2c(=O)c3cc(N(C)C)ccc3n(C)c2=O)c1.
What is the InChIKey of 6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2,6-difluorobenzoyl)amino]acetate?
The InChIKey is DIEJYKIQHKESHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2.C10H9F2NO3/c1-13-6-5-7-14(10-13)12-22-18(23)16-11-15(20(2)3)8-9-17(16)21(4)19(22)24;1-16-8(14)5-13-10(15)9-6(11)3-2-4-7(9)12/h5-11H,12H2,1-4H3;2-4H,5H2,1H3,(H,13,15).
What are the key properties of 6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2,6-difluorobenzoyl)amino]acetate?
6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2,6-difluorobenzoyl)amino]acetate has a molecular weight of 552.58 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2,6-difluorobenzoyl)amino]acetate is sourced from PubChem (CID 177030288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).