2-N-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane

C26H36FN5O — CID 160651399

IUPAC2-N-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
SMILESC.COc1ccc(F)c(CNCC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)c1
InChIInChI=1S/C25H32FN5O.CH4/c1-31(2)24-21-6-4-5-7-23(21)29-25(30-24)28-19-10-8-17(9-11-19)15-27-16-18-14-20(32-3)12-13-22(18)26;/h4-7,12-14,17,19,27H,8-11,15-16H2,1-3H3,(H,28,29,30);1H4
InChIKeyRKLVJLWGMXBITD-UHFFFAOYSA-N
MW453.61 g/mol
LogP5.24
Rot. Bonds8

About 2-N-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane

2-N-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane (PubChem CID 160651399) has the molecular formula C26H36FN5O and a molecular weight of 453.61 g/mol. Its IUPAC name is 2-N-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane.

Molecular Properties

Compound Name2-N-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
PubChem CID160651399
Molecular FormulaC26H36FN5O
Molecular Weight453.61 g/mol
Exact Mass453.29
IUPAC Name2-N-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
SMILESC.COc1ccc(F)c(CNCC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)c1
InChIInChI=1S/C25H32FN5O.CH4/c1-31(2)24-21-6-4-5-7-23(21)29-25(30-24)28-19-10-8-17(9-11-19)15-27-16-18-14-20(32-3)12-13-22(18)26;/h4-7,12-14,17,19,27H,8-11,15-16H2,1-3H3,(H,28,29,30);1H4
InChIKeyRKLVJLWGMXBITD-UHFFFAOYSA-N
XLogP5.24
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-N-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane with MolForge

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Related Compounds

2-N-[4-[[(2-fluoro-4,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 159357773
2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;methane
CID 157173583
4-N,4-N-dimethyl-2-N-[4-[[(2,3,5,6-tetrafluorophenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;molecular hydrogen
CID 142229564
4-N,4-N-dimethyl-2-N-[4-[[(4-phenoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;methane
CID 157442287
3-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-2,6-dimethoxyphenol
CID 70995703
2-N-[4-[(1H-indol-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 157372553
1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-[(2-fluorophenyl)methyl]urea
CID 69476095
2-N-[4-[[(4-aminophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 89376599
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-[(furan-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 161444301
2-N-[4-[[(5-bromo-2-ethoxy-3-methylphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 142229936

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane?
The IUPAC name of 2-N-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane (CID 160651399) is 2-N-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane.
What is the SMILES notation for 2-N-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane?
The canonical SMILES for 2-N-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane is C.COc1ccc(F)c(CNCC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)c1.
What is the InChIKey of 2-N-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane?
The InChIKey is RKLVJLWGMXBITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O.CH4/c1-31(2)24-21-6-4-5-7-23(21)29-25(30-24)28-19-10-8-17(9-11-19)15-27-16-18-14-20(32-3)12-13-22(18)26;/h4-7,12-14,17,19,27H,8-11,15-16H2,1-3H3,(H,28,29,30);1H4.
What are the key properties of 2-N-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane?
2-N-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane has a molecular weight of 453.61 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane is sourced from PubChem (CID 160651399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).