6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C27H36N4O6 — CID 177030625

IUPAC6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)CNC(=O)OC(C)(C)C.Cc1cccc(Cn2c(=O)c3cc(N(C)C)ccc3n(C)c2=O)c1
InChIInChI=1S/C19H21N3O2.C8H15NO4/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;1-8(2,3)13-7(11)9-5-6(10)12-4/h5-11H,12H2,1-4H3;5H2,1-4H3,(H,9,11)
InChIKeyDVPRQYLGYQKXQU-UHFFFAOYSA-N
MW512.61 g/mol
LogP2.81
Rot. Bonds5

About 6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 177030625) has the molecular formula C27H36N4O6 and a molecular weight of 512.61 g/mol. Its IUPAC name is 6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID177030625
Molecular FormulaC27H36N4O6
Molecular Weight512.61 g/mol
Exact Mass512.26
IUPAC Name6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)CNC(=O)OC(C)(C)C.Cc1cccc(Cn2c(=O)c3cc(N(C)C)ccc3n(C)c2=O)c1
InChIInChI=1S/C19H21N3O2.C8H15NO4/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;1-8(2,3)13-7(11)9-5-6(10)12-4/h5-11H,12H2,1-4H3;5H2,1-4H3,(H,9,11)
InChIKeyDVPRQYLGYQKXQU-UHFFFAOYSA-N
XLogP2.81
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of 6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 177030625) is 6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for 6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for 6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is COC(=O)CNC(=O)OC(C)(C)C.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-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is DVPRQYLGYQKXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2.C8H15NO4/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;1-8(2,3)13-7(11)9-5-6(10)12-4/h5-11H,12H2,1-4H3;5H2,1-4H3,(H,9,11).
What are the key properties of 6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 512.61 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 177030625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).