N-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine

C28H34N6O4 — CID 3504082

IUPACN-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
SMILESCc1ccccc1OCCOc1ccccc1C=NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C28H34N6O4/c1-22-6-2-4-8-24(22)37-18-19-38-25-9-5-3-7-23(25)21-29-32-26-20-27(33-10-14-35-15-11-33)31-28(30-26)34-12-16-36-17-13-34/h2-9,20-21H,10-19H2,1H3,(H,30,31,32)
InChIKeyJTFXKZWBZATZDX-UHFFFAOYSA-N
MW518.62 g/mol
LogP3.36
Rot. Bonds10

About N-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine

N-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine (PubChem CID 3504082) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
PubChem CID3504082
Molecular FormulaC28H34N6O4
Molecular Weight518.62 g/mol
Exact Mass518.26
IUPAC NameN-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
SMILESCc1ccccc1OCCOc1ccccc1C=NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C28H34N6O4/c1-22-6-2-4-8-24(22)37-18-19-38-25-9-5-3-7-23(25)21-29-32-26-20-27(33-10-14-35-15-11-33)31-28(30-26)34-12-16-36-17-13-34/h2-9,20-21H,10-19H2,1H3,(H,30,31,32)
InChIKeyJTFXKZWBZATZDX-UHFFFAOYSA-N
XLogP3.36
TPSA93.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine?
The IUPAC name of N-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine (CID 3504082) is N-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine is Cc1ccccc1OCCOc1ccccc1C=NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1.
What is the InChIKey of N-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine?
The InChIKey is JTFXKZWBZATZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-22-6-2-4-8-24(22)37-18-19-38-25-9-5-3-7-23(25)21-29-32-26-20-27(33-10-14-35-15-11-33)31-28(30-26)34-12-16-36-17-13-34/h2-9,20-21H,10-19H2,1H3,(H,30,31,32).
What are the key properties of N-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine?
N-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine has a molecular weight of 518.62 g/mol, XLogP of 3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 3504082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).