3-(3-bromophenyl)-1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methylurea

C22H27BrN6O — CID 58797439

IUPAC3-(3-bromophenyl)-1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methylurea
SMILESCN(C)CCCNc1nc(CN(C)C(=O)Nc2cccc(Br)c2)nc2ccccc12
InChIInChI=1S/C22H27BrN6O/c1-28(2)13-7-12-24-21-18-10-4-5-11-19(18)26-20(27-21)15-29(3)22(30)25-17-9-6-8-16(23)14-17/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H,25,30)(H,24,26,27)
InChIKeyLDQVXJKLMVWJOF-UHFFFAOYSA-N
MW471.40 g/mol
LogP4.42
Rot. Bonds8

About 3-(3-bromophenyl)-1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methylurea

3-(3-bromophenyl)-1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methylurea (PubChem CID 58797439) has the molecular formula C22H27BrN6O and a molecular weight of 471.40 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methylurea
PubChem CID58797439
Molecular FormulaC22H27BrN6O
Molecular Weight471.40 g/mol
Exact Mass470.14
IUPAC Name3-(3-bromophenyl)-1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methylurea
SMILESCN(C)CCCNc1nc(CN(C)C(=O)Nc2cccc(Br)c2)nc2ccccc12
InChIInChI=1S/C22H27BrN6O/c1-28(2)13-7-12-24-21-18-10-4-5-11-19(18)26-20(27-21)15-29(3)22(30)25-17-9-6-8-16(23)14-17/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H,25,30)(H,24,26,27)
InChIKeyLDQVXJKLMVWJOF-UHFFFAOYSA-N
XLogP4.42
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.40
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-methylurea
CID 58797256
1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 58797162
methyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate
CID 58797313
N-[2-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58809721
3-cyano-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylbenzamide
CID 58797483
N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylcycloheptanecarboxamide
CID 58797499
N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyloxolane-3-carboxamide
CID 58797471
N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyl-2-(trifluoromethyl)benzamide
CID 58796996
2-(1,3-benzodioxol-5-yl)-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylacetamide
CID 58796992
3-[[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]methyl]phenol
CID 58797282
2-[[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]methyl]phenol
CID 58796990
4-[[2-[2-(dimethylamino)ethyl]quinazolin-4-yl]amino]butanoic acid;hydrochloride
CID 20982620

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methylurea?
The IUPAC name of 3-(3-bromophenyl)-1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methylurea (CID 58797439) is 3-(3-bromophenyl)-1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-(3-bromophenyl)-1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methylurea?
The canonical SMILES for 3-(3-bromophenyl)-1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methylurea is CN(C)CCCNc1nc(CN(C)C(=O)Nc2cccc(Br)c2)nc2ccccc12.
What is the InChIKey of 3-(3-bromophenyl)-1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methylurea?
The InChIKey is LDQVXJKLMVWJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN6O/c1-28(2)13-7-12-24-21-18-10-4-5-11-19(18)26-20(27-21)15-29(3)22(30)25-17-9-6-8-16(23)14-17/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H,25,30)(H,24,26,27).
What are the key properties of 3-(3-bromophenyl)-1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methylurea?
3-(3-bromophenyl)-1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methylurea has a molecular weight of 471.40 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methylurea is sourced from PubChem (CID 58797439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).