tert-butyl N-(2-cyclobutylidene-2-methoxyethyl)carbamate;6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione

C31H42N4O5 — CID 177030348

IUPACtert-butyl N-(2-cyclobutylidene-2-methoxyethyl)carbamate;6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione
SMILESCOC(CNC(=O)OC(C)(C)C)=C1CCC1.Cc1cccc(Cn2c(=O)c3cc(N(C)C)ccc3n(C)c2=O)c1
InChIInChI=1S/C19H21N3O2.C12H21NO3/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;1-12(2,3)16-11(14)13-8-10(15-4)9-6-5-7-9/h5-11H,12H2,1-4H3;5-8H2,1-4H3,(H,13,14)
InChIKeyBQFWYOLOSMNBMV-UHFFFAOYSA-N
MW550.70 g/mol
LogP4.72
Rot. Bonds6

About tert-butyl N-(2-cyclobutylidene-2-methoxyethyl)carbamate;6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione

tert-butyl N-(2-cyclobutylidene-2-methoxyethyl)carbamate;6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione (PubChem CID 177030348) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is tert-butyl N-(2-cyclobutylidene-2-methoxyethyl)carbamate;6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Nametert-butyl N-(2-cyclobutylidene-2-methoxyethyl)carbamate;6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione
PubChem CID177030348
Molecular FormulaC31H42N4O5
Molecular Weight550.70 g/mol
Exact Mass550.32
IUPAC Nametert-butyl N-(2-cyclobutylidene-2-methoxyethyl)carbamate;6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione
SMILESCOC(CNC(=O)OC(C)(C)C)=C1CCC1.Cc1cccc(Cn2c(=O)c3cc(N(C)C)ccc3n(C)c2=O)c1
InChIInChI=1S/C19H21N3O2.C12H21NO3/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;1-12(2,3)16-11(14)13-8-10(15-4)9-6-5-7-9/h5-11H,12H2,1-4H3;5-8H2,1-4H3,(H,13,14)
InChIKeyBQFWYOLOSMNBMV-UHFFFAOYSA-N
XLogP4.72
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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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
6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione;methyl 2-[(2,6-difluorobenzoyl)amino]acetate
CID 177030288
3-[(3-bromophenyl)methyl]-6-(dimethylamino)-1-methylquinazoline-2,4-dione
CID 177030637
tert-butyl N-[3-(3-methylphenyl)-2-oxopropyl]carbamate
CID 59029479
3-(N,3-dimethylanilino)-1-methyl-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 177029925
3-benzyl-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carboxamide
CID 10181036
3-[(3-methoxyphenyl)methyl]-1-methylquinazoline-2,4-dione
CID 91254141
1-methyl-3-[(3-methylphenyl)methyl]-4-(trifluoromethyl)pyridin-2-one;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 177030652
4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]oxy-N-ethylbenzamide
CID 121370444
1-methyl-N-[(3-methylphenyl)methyl]-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-6-sulfonamide
CID 50830073
8-(azepan-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983107
3-[(3-fluorophenyl)methyl]-6-iodo-1-methylquinazoline-2,4-dione
CID 22281876

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-cyclobutylidene-2-methoxyethyl)carbamate;6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione?
The IUPAC name of tert-butyl N-(2-cyclobutylidene-2-methoxyethyl)carbamate;6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione (CID 177030348) is tert-butyl N-(2-cyclobutylidene-2-methoxyethyl)carbamate;6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione.
What is the SMILES notation for tert-butyl N-(2-cyclobutylidene-2-methoxyethyl)carbamate;6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione?
The canonical SMILES for tert-butyl N-(2-cyclobutylidene-2-methoxyethyl)carbamate;6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione is COC(CNC(=O)OC(C)(C)C)=C1CCC1.Cc1cccc(Cn2c(=O)c3cc(N(C)C)ccc3n(C)c2=O)c1.
What is the InChIKey of tert-butyl N-(2-cyclobutylidene-2-methoxyethyl)carbamate;6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione?
The InChIKey is BQFWYOLOSMNBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2.C12H21NO3/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;1-12(2,3)16-11(14)13-8-10(15-4)9-6-5-7-9/h5-11H,12H2,1-4H3;5-8H2,1-4H3,(H,13,14).
What are the key properties of tert-butyl N-(2-cyclobutylidene-2-methoxyethyl)carbamate;6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione?
tert-butyl N-(2-cyclobutylidene-2-methoxyethyl)carbamate;6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione has a molecular weight of 550.70 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-cyclobutylidene-2-methoxyethyl)carbamate;6-(dimethylamino)-1-methyl-3-[(3-methylphenyl)methyl]quinazoline-2,4-dione is sourced from PubChem (CID 177030348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).