3-benzyl-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea

C28H30N4O2 — CID 42722246

IUPAC3-benzyl-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(C)cc1C)N(C)C(=O)NCc1ccccc1
InChIInChI=1S/C28H30N4O2/c1-5-24(31(4)28(34)29-18-21-11-7-6-8-12-21)26-30-23-14-10-9-13-22(23)27(33)32(26)25-16-15-19(2)17-20(25)3/h6-17,24H,5,18H2,1-4H3,(H,29,34)
InChIKeyCNGMMJXOTKVTGX-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.30
Rot. Bonds6

About 3-benzyl-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea

3-benzyl-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea (PubChem CID 42722246) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-benzyl-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea.

Molecular Properties

Compound Name3-benzyl-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea
PubChem CID42722246
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name3-benzyl-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(C)cc1C)N(C)C(=O)NCc1ccccc1
InChIInChI=1S/C28H30N4O2/c1-5-24(31(4)28(34)29-18-21-11-7-6-8-12-21)26-30-23-14-10-9-13-22(23)27(33)32(26)25-16-15-19(2)17-20(25)3/h6-17,24H,5,18H2,1-4H3,(H,29,34)
InChIKeyCNGMMJXOTKVTGX-UHFFFAOYSA-N
XLogP5.30
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methyl-3-naphthalen-1-ylurea
CID 3478926
3-(2,4-dichlorophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea
CID 4319626
3-(2,4-dimethylphenyl)-2-[1-(methylamino)propyl]quinazolin-4-one
CID 42711270
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylnaphthalene-2-carboxamide
CID 3935983
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-2-methylpropanamide
CID 42719958
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethyl-2-phenoxyacetamide
CID 42723382
N-benzyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]propanamide
CID 42720540
1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea
CID 42720184
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbutanamide
CID 42719955
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylcyclopropanecarboxamide
CID 42720157
N-[(1R)-1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-methyl-N-(2-methylpropyl)butanamide
CID 7236971
benzyl-[(1R)-1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]azanium
CID 7326981

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea?
The IUPAC name of 3-benzyl-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea (CID 42722246) is 3-benzyl-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea.
What is the SMILES notation for 3-benzyl-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea?
The canonical SMILES for 3-benzyl-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea is CCC(c1nc2ccccc2c(=O)n1-c1ccc(C)cc1C)N(C)C(=O)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea?
The InChIKey is CNGMMJXOTKVTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-5-24(31(4)28(34)29-18-21-11-7-6-8-12-21)26-30-23-14-10-9-13-22(23)27(33)32(26)25-16-15-19(2)17-20(25)3/h6-17,24H,5,18H2,1-4H3,(H,29,34).
What are the key properties of 3-benzyl-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea?
3-benzyl-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea has a molecular weight of 454.57 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea is sourced from PubChem (CID 42722246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).