3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea

C28H30BrN5O2 — CID 4236506

IUPAC3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccccc1)N(CCN(C)C)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C28H30BrN5O2/c1-4-25(33(19-18-32(2)3)28(36)30-21-16-14-20(29)15-17-21)26-31-24-13-9-8-12-23(24)27(35)34(26)22-10-6-5-7-11-22/h5-17,25H,4,18-19H2,1-3H3,(H,30,36)
InChIKeyJACFBUICAKOLQV-UHFFFAOYSA-N
MW548.49 g/mol
LogP5.70
Rot. Bonds8

About 3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea

3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea (PubChem CID 4236506) has the molecular formula C28H30BrN5O2 and a molecular weight of 548.49 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea
PubChem CID4236506
Molecular FormulaC28H30BrN5O2
Molecular Weight548.49 g/mol
Exact Mass547.16
IUPAC Name3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccccc1)N(CCN(C)C)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C28H30BrN5O2/c1-4-25(33(19-18-32(2)3)28(36)30-21-16-14-20(29)15-17-21)26-31-24-13-9-8-12-23(24)27(35)34(26)22-10-6-5-7-11-22/h5-17,25H,4,18-19H2,1-3H3,(H,30,36)
InChIKeyJACFBUICAKOLQV-UHFFFAOYSA-N
XLogP5.70
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea with MolForge

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Related Compounds

N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]propanamide
CID 42719572
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexyl-3-(4-methoxyphenyl)urea
CID 42719566
1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-3-phenylurea
CID 42715578
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethylphenyl)-1-methylurea
CID 42719803
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]octanamide
CID 42719576
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide
CID 42719578
3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea
CID 42716458
N-[2-(dimethylamino)ethyl]-3-methyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]butanamide
CID 42716454
3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]urea
CID 42714465
3-(4-bromophenyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexylurea
CID 42657652
3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-pentylurea
CID 42723164
1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]urea
CID 42715208

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea?
The IUPAC name of 3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea (CID 4236506) is 3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea.
What is the SMILES notation for 3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea?
The canonical SMILES for 3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea is CCC(c1nc2ccccc2c(=O)n1-c1ccccc1)N(CCN(C)C)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea?
The InChIKey is JACFBUICAKOLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN5O2/c1-4-25(33(19-18-32(2)3)28(36)30-21-16-14-20(29)15-17-21)26-31-24-13-9-8-12-23(24)27(35)34(26)22-10-6-5-7-11-22/h5-17,25H,4,18-19H2,1-3H3,(H,30,36).
What are the key properties of 3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea?
3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea has a molecular weight of 548.49 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea is sourced from PubChem (CID 4236506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).