4-N,4-N-dimethyl-2-N-[4-[[(2,4,6-triethoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine

C30H43N5O3 — CID 70995700

IUPAC4-N,4-N-dimethyl-2-N-[4-[[(2,4,6-triethoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine
SMILESCCOc1cc(OCC)c(CNCC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)c(OCC)c1
InChIInChI=1S/C30H43N5O3/c1-6-36-23-17-27(37-7-2)25(28(18-23)38-8-3)20-31-19-21-13-15-22(16-14-21)32-30-33-26-12-10-9-11-24(26)29(34-30)35(4)5/h9-12,17-18,21-22,31H,6-8,13-16,19-20H2,1-5H3,(H,32,33,34)
InChIKeyPXFUCDRFFRRLKB-UHFFFAOYSA-N
MW521.71 g/mol
LogP5.65
Rot. Bonds13

About 4-N,4-N-dimethyl-2-N-[4-[[(2,4,6-triethoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine

4-N,4-N-dimethyl-2-N-[4-[[(2,4,6-triethoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine (PubChem CID 70995700) has the molecular formula C30H43N5O3 and a molecular weight of 521.71 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-2-N-[4-[[(2,4,6-triethoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-2-N-[4-[[(2,4,6-triethoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine
PubChem CID70995700
Molecular FormulaC30H43N5O3
Molecular Weight521.71 g/mol
Exact Mass521.34
IUPAC Name4-N,4-N-dimethyl-2-N-[4-[[(2,4,6-triethoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine
SMILESCCOc1cc(OCC)c(CNCC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)c(OCC)c1
InChIInChI=1S/C30H43N5O3/c1-6-36-23-17-27(37-7-2)25(28(18-23)38-8-3)20-31-19-21-13-15-22(16-14-21)32-30-33-26-12-10-9-11-24(26)29(34-30)35(4)5/h9-12,17-18,21-22,31H,6-8,13-16,19-20H2,1-5H3,(H,32,33,34)
InChIKeyPXFUCDRFFRRLKB-UHFFFAOYSA-N
XLogP5.65
TPSA80.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.71
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N,4-N-dimethyl-2-N-[4-[[(2,4,6-triethoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine with MolForge

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Related Compounds

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-N-[4-[[(5-bromo-2-ethoxy-3-methylphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 142229936
4-N,4-N-dimethyl-2-N-[4-[[(4-phenoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;methane
CID 157442287
2-N-[4-[[(4-aminophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 89376599
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-[[[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-[(1H-indol-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 157372553
3-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-2,6-dimethoxyphenol
CID 70995703
2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;methane
CID 157173583
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]quinoline-3-carboxamide;methane
CID 157175522

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-2-N-[4-[[(2,4,6-triethoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-2-N-[4-[[(2,4,6-triethoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine (CID 70995700) is 4-N,4-N-dimethyl-2-N-[4-[[(2,4,6-triethoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-2-N-[4-[[(2,4,6-triethoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-2-N-[4-[[(2,4,6-triethoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine is CCOc1cc(OCC)c(CNCC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)c(OCC)c1.
What is the InChIKey of 4-N,4-N-dimethyl-2-N-[4-[[(2,4,6-triethoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine?
The InChIKey is PXFUCDRFFRRLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O3/c1-6-36-23-17-27(37-7-2)25(28(18-23)38-8-3)20-31-19-21-13-15-22(16-14-21)32-30-33-26-12-10-9-11-24(26)29(34-30)35(4)5/h9-12,17-18,21-22,31H,6-8,13-16,19-20H2,1-5H3,(H,32,33,34).
What are the key properties of 4-N,4-N-dimethyl-2-N-[4-[[(2,4,6-triethoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine?
4-N,4-N-dimethyl-2-N-[4-[[(2,4,6-triethoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine has a molecular weight of 521.71 g/mol, XLogP of 5.65, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-2-N-[4-[[(2,4,6-triethoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine is sourced from PubChem (CID 70995700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).