1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea

C27H28N4O2 — CID 42720184

IUPAC1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N(C)C(C)c2nc3ccccc3c(=O)n2-c2ccc(C)cc2C)c1
InChIInChI=1S/C27H28N4O2/c1-17-9-8-10-21(16-17)28-27(33)30(5)20(4)25-29-23-12-7-6-11-22(23)26(32)31(25)24-14-13-18(2)15-19(24)3/h6-16,20H,1-5H3,(H,28,33)
InChIKeyMDGBFSACAXPJCQ-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.54
Rot. Bonds4

About 1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea

1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea (PubChem CID 42720184) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea
PubChem CID42720184
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N(C)C(C)c2nc3ccccc3c(=O)n2-c2ccc(C)cc2C)c1
InChIInChI=1S/C27H28N4O2/c1-17-9-8-10-21(16-17)28-27(33)30(5)20(4)25-29-23-12-7-6-11-22(23)26(32)31(25)24-14-13-18(2)15-19(24)3/h6-16,20H,1-5H3,(H,28,33)
InChIKeyMDGBFSACAXPJCQ-UHFFFAOYSA-N
XLogP5.54
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chlorophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea
CID 42720181
1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea
CID 42721579
3-(3-chlorophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
CID 42720531
3-cyclohexyl-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea
CID 42720179
1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-methylphenyl)-1-propylurea
CID 3540139
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylcyclopropanecarboxamide
CID 42720157
1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-propan-2-ylphenyl)urea
CID 42718277
3-(3-chlorophenyl)-1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea
CID 42721577
1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-(3-methoxypropyl)urea
CID 42728881
1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-methylurea
CID 3297749
1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methyl-3-naphthalen-1-ylurea
CID 3478926
3-(4-bromophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea
CID 42719884

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea?
The IUPAC name of 1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea (CID 42720184) is 1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)N(C)C(C)c2nc3ccccc3c(=O)n2-c2ccc(C)cc2C)c1.
What is the InChIKey of 1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea?
The InChIKey is MDGBFSACAXPJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-17-9-8-10-21(16-17)28-27(33)30(5)20(4)25-29-23-12-7-6-11-22(23)26(32)31(25)24-14-13-18(2)15-19(24)3/h6-16,20H,1-5H3,(H,28,33).
What are the key properties of 1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea?
1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea has a molecular weight of 440.55 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea is sourced from PubChem (CID 42720184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).