2-N-[4-[[(5-bromo-2-ethoxy-3-methylphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine

C27H36BrN5O — CID 142229936

IUPAC2-N-[4-[[(5-bromo-2-ethoxy-3-methylphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
SMILESCCOc1c(C)cc(Br)cc1CNCC1CCC(Nc2nc(N(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C27H36BrN5O/c1-5-34-25-18(2)14-21(28)15-20(25)17-29-16-19-10-12-22(13-11-19)30-27-31-24-9-7-6-8-23(24)26(32-27)33(3)4/h6-9,14-15,19,22,29H,5,10-13,16-17H2,1-4H3,(H,30,31,32)
InChIKeyMRIFKBXOSFQTCS-UHFFFAOYSA-N
MW526.52 g/mol
LogP5.93
Rot. Bonds9

About 2-N-[4-[[(5-bromo-2-ethoxy-3-methylphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine

2-N-[4-[[(5-bromo-2-ethoxy-3-methylphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine (PubChem CID 142229936) has the molecular formula C27H36BrN5O and a molecular weight of 526.52 g/mol. Its IUPAC name is 2-N-[4-[[(5-bromo-2-ethoxy-3-methylphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[[(5-bromo-2-ethoxy-3-methylphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
PubChem CID142229936
Molecular FormulaC27H36BrN5O
Molecular Weight526.52 g/mol
Exact Mass525.21
IUPAC Name2-N-[4-[[(5-bromo-2-ethoxy-3-methylphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
SMILESCCOc1c(C)cc(Br)cc1CNCC1CCC(Nc2nc(N(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C27H36BrN5O/c1-5-34-25-18(2)14-21(28)15-20(25)17-29-16-19-10-12-22(13-11-19)30-27-31-24-9-7-6-8-23(24)26(32-27)33(3)4/h6-9,14-15,19,22,29H,5,10-13,16-17H2,1-4H3,(H,30,31,32)
InChIKeyMRIFKBXOSFQTCS-UHFFFAOYSA-N
XLogP5.93
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-N-[4-[[(5-bromo-2-ethoxy-3-methylphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine with MolForge

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Related Compounds

4-N,4-N-dimethyl-2-N-[4-[[(2,4,6-triethoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine
CID 70995700
4-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-2-methylphenol;methane
CID 161424485
2-N-[4-[(1H-indol-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 157372553
2-N-[4-[[(2-fluoro-4,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 159357773
2-N-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 160651399
4-N,4-N-dimethyl-2-N-[4-[[(2,3,5,6-tetrafluorophenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;molecular hydrogen
CID 142229564
2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;methane
CID 157173583
2-N-[4-[[(4-aminophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 89376599
3-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-2,6-dimethoxyphenol
CID 70995703
4-N,4-N-dimethyl-2-N-[4-[[(4-phenoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;methane
CID 157442287
2-N-[4-[(furan-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 161444301
1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea
CID 68885386

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[[(5-bromo-2-ethoxy-3-methylphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?
The IUPAC name of 2-N-[4-[[(5-bromo-2-ethoxy-3-methylphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine (CID 142229936) is 2-N-[4-[[(5-bromo-2-ethoxy-3-methylphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[4-[[(5-bromo-2-ethoxy-3-methylphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?
The canonical SMILES for 2-N-[4-[[(5-bromo-2-ethoxy-3-methylphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine is CCOc1c(C)cc(Br)cc1CNCC1CCC(Nc2nc(N(C)C)c3ccccc3n2)CC1.
What is the InChIKey of 2-N-[4-[[(5-bromo-2-ethoxy-3-methylphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?
The InChIKey is MRIFKBXOSFQTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36BrN5O/c1-5-34-25-18(2)14-21(28)15-20(25)17-29-16-19-10-12-22(13-11-19)30-27-31-24-9-7-6-8-23(24)26(32-27)33(3)4/h6-9,14-15,19,22,29H,5,10-13,16-17H2,1-4H3,(H,30,31,32).
What are the key properties of 2-N-[4-[[(5-bromo-2-ethoxy-3-methylphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?
2-N-[4-[[(5-bromo-2-ethoxy-3-methylphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine has a molecular weight of 526.52 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[[(5-bromo-2-ethoxy-3-methylphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine is sourced from PubChem (CID 142229936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).