N-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine

C28H34N6O4 — CID 4273453

IUPACN-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
SMILESCc1cccc(OCCOc2ccccc2C=NNc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C28H34N6O4/c1-22-5-4-7-24(19-22)37-17-18-38-25-8-3-2-6-23(25)21-29-32-26-20-27(33-9-13-35-14-10-33)31-28(30-26)34-11-15-36-16-12-34/h2-8,19-21H,9-18H2,1H3,(H,30,31,32)
InChIKeyJTXCOBJWOLKMIC-UHFFFAOYSA-N
MW518.62 g/mol
LogP3.36
Rot. Bonds10

About N-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine

N-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine (PubChem CID 4273453) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
PubChem CID4273453
Molecular FormulaC28H34N6O4
Molecular Weight518.62 g/mol
Exact Mass518.26
IUPAC NameN-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
SMILESCc1cccc(OCCOc2ccccc2C=NNc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C28H34N6O4/c1-22-5-4-7-24(19-22)37-17-18-38-25-8-3-2-6-23(25)21-29-32-26-20-27(33-9-13-35-14-10-33)31-28(30-26)34-11-15-36-16-12-34/h2-8,19-21H,9-18H2,1H3,(H,30,31,32)
InChIKeyJTXCOBJWOLKMIC-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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Related Compounds

N-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
CID 3504082
N-[(Z)-(2-methoxyphenyl)methylideneamino]-6-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 6279740
N-[(Z)-(4-methylphenyl)methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
CID 6252798
N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-yl-4-(2-morpholin-4-ylethoxy)pyridin-2-amine
CID 59673900
2-methoxy-6-[[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 3091862
N-[(E)-benzylideneamino]-2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-4-amine
CID 172962795
2-[(Z)-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol
CID 136714352
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
CID 3459854
N-[(Z)-(2-fluorophenyl)methylideneamino]-6-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 6165117
N-[(3-methylphenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine
CID 4679735
4-bromo-2-[[(2,6-dimorpholin-4-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 2852856
2-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]oxyethyl morpholine-4-carboxylate
CID 58613205

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine?
The IUPAC name of N-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine (CID 4273453) is N-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine is Cc1cccc(OCCOc2ccccc2C=NNc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1.
What is the InChIKey of N-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine?
The InChIKey is JTXCOBJWOLKMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-22-5-4-7-24(19-22)37-17-18-38-25-8-3-2-6-23(25)21-29-32-26-20-27(33-9-13-35-14-10-33)31-28(30-26)34-11-15-36-16-12-34/h2-8,19-21H,9-18H2,1H3,(H,30,31,32).
What are the key properties of N-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine?
N-[[2-[2-(3-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-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 4273453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).