4-N-(3-bromophenyl)-6-N-[[3-(4-chlorophenoxy)phenyl]methyl]quinazoline-4,6-diamine

C27H20BrClN4O — CID 11432571

IUPAC4-N-(3-bromophenyl)-6-N-[[3-(4-chlorophenoxy)phenyl]methyl]quinazoline-4,6-diamine
SMILESClc1ccc(Oc2cccc(CNc3ccc4ncnc(Nc5cccc(Br)c5)c4c3)c2)cc1
InChIInChI=1S/C27H20BrClN4O/c28-19-4-2-5-22(14-19)33-27-25-15-21(9-12-26(25)31-17-32-27)30-16-18-3-1-6-24(13-18)34-23-10-7-20(29)8-11-23/h1-15,17,30H,16H2,(H,31,32,33)
InChIKeyPISYGXUIXJMAJW-UHFFFAOYSA-N
MW531.84 g/mol
LogP8.19
Rot. Bonds7

About 4-N-(3-bromophenyl)-6-N-[[3-(4-chlorophenoxy)phenyl]methyl]quinazoline-4,6-diamine

4-N-(3-bromophenyl)-6-N-[[3-(4-chlorophenoxy)phenyl]methyl]quinazoline-4,6-diamine (PubChem CID 11432571) has the molecular formula C27H20BrClN4O and a molecular weight of 531.84 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-N-[[3-(4-chlorophenoxy)phenyl]methyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-N-[[3-(4-chlorophenoxy)phenyl]methyl]quinazoline-4,6-diamine
PubChem CID11432571
Molecular FormulaC27H20BrClN4O
Molecular Weight531.84 g/mol
Exact Mass530.05
IUPAC Name4-N-(3-bromophenyl)-6-N-[[3-(4-chlorophenoxy)phenyl]methyl]quinazoline-4,6-diamine
SMILESClc1ccc(Oc2cccc(CNc3ccc4ncnc(Nc5cccc(Br)c5)c4c3)c2)cc1
InChIInChI=1S/C27H20BrClN4O/c28-19-4-2-5-22(14-19)33-27-25-15-21(9-12-26(25)31-17-32-27)30-16-18-3-1-6-24(13-18)34-23-10-7-20(29)8-11-23/h1-15,17,30H,16H2,(H,31,32,33)
InChIKeyPISYGXUIXJMAJW-UHFFFAOYSA-N
XLogP8.19
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.84
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N-(3-bromophenyl)-6-N-[[3-(4-chlorophenoxy)phenyl]methyl]quinazoline-4,6-diamine with MolForge

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Related Compounds

4-N-(3-bromophenyl)-6-N-[(2,5-dimethylphenyl)methyl]quinazoline-4,6-diamine
CID 11270441
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(3-chlorophenyl)acetamide
CID 174705931
6-bromo-N-(3-chlorophenyl)quinazolin-4-amine
CID 720635
4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-difluorophenyl)methyl]quinazoline-4,6-diamine
CID 156755708
4-N-(3-bromophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19150563
6-bromo-N-(3-methoxyphenyl)quinazolin-4-amine
CID 709498
6-N-(2-chloroethyl)-4-N-(3-methoxyphenyl)quinazoline-4,6-diamine
CID 166972075
4-N-(3-bromophenyl)-6-N-butan-2-ylquinazoline-4,6-diamine
CID 152645355
6-N-[(5-bromothiophen-2-yl)methyl]-4-N-[(3-chlorophenyl)methyl]quinazoline-4,6-diamine
CID 102099858
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide
CID 71761877
2-[3-[[(6-bromoquinazolin-4-yl)amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 87021134
4-N-(3-bromophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-diamine
CID 112860035

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-6-N-[[3-(4-chlorophenoxy)phenyl]methyl]quinazoline-4,6-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-N-[[3-(4-chlorophenoxy)phenyl]methyl]quinazoline-4,6-diamine (CID 11432571) is 4-N-(3-bromophenyl)-6-N-[[3-(4-chlorophenoxy)phenyl]methyl]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-N-[[3-(4-chlorophenoxy)phenyl]methyl]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-N-[[3-(4-chlorophenoxy)phenyl]methyl]quinazoline-4,6-diamine is Clc1ccc(Oc2cccc(CNc3ccc4ncnc(Nc5cccc(Br)c5)c4c3)c2)cc1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-N-[[3-(4-chlorophenoxy)phenyl]methyl]quinazoline-4,6-diamine?
The InChIKey is PISYGXUIXJMAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrClN4O/c28-19-4-2-5-22(14-19)33-27-25-15-21(9-12-26(25)31-17-32-27)30-16-18-3-1-6-24(13-18)34-23-10-7-20(29)8-11-23/h1-15,17,30H,16H2,(H,31,32,33).
What are the key properties of 4-N-(3-bromophenyl)-6-N-[[3-(4-chlorophenoxy)phenyl]methyl]quinazoline-4,6-diamine?
4-N-(3-bromophenyl)-6-N-[[3-(4-chlorophenoxy)phenyl]methyl]quinazoline-4,6-diamine has a molecular weight of 531.84 g/mol, XLogP of 8.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-6-N-[[3-(4-chlorophenoxy)phenyl]methyl]quinazoline-4,6-diamine is sourced from PubChem (CID 11432571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).