1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]urea

C29H32BrN5O2 — CID 42715208

IUPAC1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]urea
SMILESCCC(c1nc2ccccc2c(=O)n1Cc1ccccc1)N(CCN(C)C)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C29H32BrN5O2/c1-4-26(34(18-17-33(2)3)29(37)31-23-14-10-13-22(30)19-23)27-32-25-16-9-8-15-24(25)28(36)35(27)20-21-11-6-5-7-12-21/h5-16,19,26H,4,17-18,20H2,1-3H3,(H,31,37)
InChIKeyICGXNJYVAUQYHC-UHFFFAOYSA-N
MW562.51 g/mol
LogP5.75
Rot. Bonds9

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

1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]urea (PubChem CID 42715208) has the molecular formula C29H32BrN5O2 and a molecular weight of 562.51 g/mol. Its IUPAC name is 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]urea.

Molecular Properties

Compound Name1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]urea
PubChem CID42715208
Molecular FormulaC29H32BrN5O2
Molecular Weight562.51 g/mol
Exact Mass561.17
IUPAC Name1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]urea
SMILESCCC(c1nc2ccccc2c(=O)n1Cc1ccccc1)N(CCN(C)C)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C29H32BrN5O2/c1-4-26(34(18-17-33(2)3)29(37)31-23-14-10-13-22(30)19-23)27-32-25-16-9-8-15-24(25)28(36)35(27)20-21-11-6-5-7-12-21/h5-16,19,26H,4,17-18,20H2,1-3H3,(H,31,37)
InChIKeyICGXNJYVAUQYHC-UHFFFAOYSA-N
XLogP5.75
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.51
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-fluorophenyl)-1-(2-phenylethyl)urea
CID 42713676
3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]urea
CID 42714465
3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea
CID 4236506
3-(3-bromophenyl)-1-ethyl-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]urea
CID 42712600
1-[2-(dimethylamino)ethyl]-3-(4-methylsulfanylphenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea
CID 42715518
1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea
CID 42715511
1-[2-(dimethylamino)ethyl]-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-3-(2-methoxyphenyl)urea
CID 42714474
3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]urea
CID 42714472
1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea
CID 42717545
3-(3-bromophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea
CID 42717799
N-[1-(3-benzyl-4-oxofuro[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide
CID 10239605
3-(3-methoxyphenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea
CID 3412674

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]urea?
The IUPAC name of 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]urea (CID 42715208) is 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]urea.
What is the SMILES notation for 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]urea?
The canonical SMILES for 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]urea is CCC(c1nc2ccccc2c(=O)n1Cc1ccccc1)N(CCN(C)C)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]urea?
The InChIKey is ICGXNJYVAUQYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN5O2/c1-4-26(34(18-17-33(2)3)29(37)31-23-14-10-13-22(30)19-23)27-32-25-16-9-8-15-24(25)28(36)35(27)20-21-11-6-5-7-12-21/h5-16,19,26H,4,17-18,20H2,1-3H3,(H,31,37).
What are the key properties of 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]urea?
1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]urea has a molecular weight of 562.51 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-3-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 42715208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).