4-N,4-N-dimethyl-2-N-[4-[[(4-phenoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;methane

C31H39N5O — CID 157442287

IUPAC4-N,4-N-dimethyl-2-N-[4-[[(4-phenoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;methane
SMILESC.CN(C)c1nc(NC2CCC(CNCc3ccc(Oc4ccccc4)cc3)CC2)nc2ccccc12
InChIInChI=1S/C30H35N5O.CH4/c1-35(2)29-27-10-6-7-11-28(27)33-30(34-29)32-24-16-12-22(13-17-24)20-31-21-23-14-18-26(19-15-23)36-25-8-4-3-5-9-25;/h3-11,14-15,18-19,22,24,31H,12-13,16-17,20-21H2,1-2H3,(H,32,33,34);1H4
InChIKeyBRURREPZEDERDM-UHFFFAOYSA-N
MW497.69 g/mol
LogP6.88
Rot. Bonds9

About 4-N,4-N-dimethyl-2-N-[4-[[(4-phenoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;methane

4-N,4-N-dimethyl-2-N-[4-[[(4-phenoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;methane (PubChem CID 157442287) has the molecular formula C31H39N5O and a molecular weight of 497.69 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-2-N-[4-[[(4-phenoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;methane.

Molecular Properties

Compound Name4-N,4-N-dimethyl-2-N-[4-[[(4-phenoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;methane
PubChem CID157442287
Molecular FormulaC31H39N5O
Molecular Weight497.69 g/mol
Exact Mass497.32
IUPAC Name4-N,4-N-dimethyl-2-N-[4-[[(4-phenoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;methane
SMILESC.CN(C)c1nc(NC2CCC(CNCc3ccc(Oc4ccccc4)cc3)CC2)nc2ccccc12
InChIInChI=1S/C30H35N5O.CH4/c1-35(2)29-27-10-6-7-11-28(27)33-30(34-29)32-24-16-12-22(13-17-24)20-31-21-23-14-18-26(19-15-23)36-25-8-4-3-5-9-25;/h3-11,14-15,18-19,22,24,31H,12-13,16-17,20-21H2,1-2H3,(H,32,33,34);1H4
InChIKeyBRURREPZEDERDM-UHFFFAOYSA-N
XLogP6.88
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.69
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N,4-N-dimethyl-2-N-[4-[[(4-phenoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;methane with MolForge

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Launch Full Analysis

Related Compounds

2-N-[4-[[(4-aminophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 89376599
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-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 160651399
2-N-[4-[(1H-indol-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 157372553
4-N,4-N-dimethyl-2-N-[4-[[(2,4,6-triethoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine
CID 70995700
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-[[(2-fluoro-4,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 159357773
3-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-2,6-dimethoxyphenol
CID 70995703
2-N-[4-[(4-aminophenyl)methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 89376623
1-(cyclohexylmethyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea
CID 87612122

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-2-N-[4-[[(4-phenoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;methane?
The IUPAC name of 4-N,4-N-dimethyl-2-N-[4-[[(4-phenoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;methane (CID 157442287) is 4-N,4-N-dimethyl-2-N-[4-[[(4-phenoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;methane.
What is the SMILES notation for 4-N,4-N-dimethyl-2-N-[4-[[(4-phenoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;methane?
The canonical SMILES for 4-N,4-N-dimethyl-2-N-[4-[[(4-phenoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;methane is C.CN(C)c1nc(NC2CCC(CNCc3ccc(Oc4ccccc4)cc3)CC2)nc2ccccc12.
What is the InChIKey of 4-N,4-N-dimethyl-2-N-[4-[[(4-phenoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;methane?
The InChIKey is BRURREPZEDERDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O.CH4/c1-35(2)29-27-10-6-7-11-28(27)33-30(34-29)32-24-16-12-22(13-17-24)20-31-21-23-14-18-26(19-15-23)36-25-8-4-3-5-9-25;/h3-11,14-15,18-19,22,24,31H,12-13,16-17,20-21H2,1-2H3,(H,32,33,34);1H4.
What are the key properties of 4-N,4-N-dimethyl-2-N-[4-[[(4-phenoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;methane?
4-N,4-N-dimethyl-2-N-[4-[[(4-phenoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;methane has a molecular weight of 497.69 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-2-N-[4-[[(4-phenoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;methane is sourced from PubChem (CID 157442287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).