1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-propan-2-ylphenyl)urea

C28H30N4O2 — CID 42718277

IUPAC1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-propan-2-ylphenyl)urea
SMILESCc1cccc(-n2c(C(C)N(C)C(=O)Nc3ccc(C(C)C)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C28H30N4O2/c1-18(2)21-13-15-22(16-14-21)29-28(34)31(5)20(4)26-30-25-12-7-6-11-24(25)27(33)32(26)23-10-8-9-19(3)17-23/h6-18,20H,1-5H3,(H,29,34)
InChIKeyZFGDWTNJJURQRP-UHFFFAOYSA-N
MW454.57 g/mol
LogP6.04
Rot. Bonds5

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

1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 42718277) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-propan-2-ylphenyl)urea
PubChem CID42718277
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-propan-2-ylphenyl)urea
SMILESCc1cccc(-n2c(C(C)N(C)C(=O)Nc3ccc(C(C)C)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C28H30N4O2/c1-18(2)21-13-15-22(16-14-21)29-28(34)31(5)20(4)26-30-25-12-7-6-11-24(25)27(33)32(26)23-10-8-9-19(3)17-23/h6-18,20H,1-5H3,(H,29,34)
InChIKeyZFGDWTNJJURQRP-UHFFFAOYSA-N
XLogP6.04
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 42718274
1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea
CID 42720184
1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea
CID 42721579
ethyl 4-[[2-(dimethylamino)ethyl-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamoyl]amino]benzoate
CID 42718592
1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-methylurea
CID 3297749
3-(3-chlorophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea
CID 42720181
3-(2-methylphenyl)-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)urea
CID 42718299
2,2-dichloro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)acetamide
CID 42718464
2-methyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)propanamide
CID 42718469
1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-3-phenylurea
CID 42715578
3-(3-chlorophenyl)-1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea
CID 42721577
1-ethyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 4288509

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-propan-2-ylphenyl)urea (CID 42718277) is 1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-propan-2-ylphenyl)urea is Cc1cccc(-n2c(C(C)N(C)C(=O)Nc3ccc(C(C)C)cc3)nc3ccccc3c2=O)c1.
What is the InChIKey of 1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-propan-2-ylphenyl)urea?
The InChIKey is ZFGDWTNJJURQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-18(2)21-13-15-22(16-14-21)29-28(34)31(5)20(4)26-30-25-12-7-6-11-24(25)27(33)32(26)23-10-8-9-19(3)17-23/h6-18,20H,1-5H3,(H,29,34).
What are the key properties of 1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-propan-2-ylphenyl)urea?
1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 454.57 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 42718277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).