N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine

C26H29ClN6O3 — CID 3459854

IUPACN-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
SMILESClc1ccccc1COc1ccc(C=NNc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C26H29ClN6O3/c27-23-4-2-1-3-21(23)19-36-22-7-5-20(6-8-22)18-28-31-24-17-25(32-9-13-34-14-10-32)30-26(29-24)33-11-15-35-16-12-33/h1-8,17-18H,9-16,19H2,(H,29,30,31)
InChIKeyRVHOERLGYNTLJE-UHFFFAOYSA-N
MW509.01 g/mol
LogP3.83
Rot. Bonds8

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

N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine (PubChem CID 3459854) has the molecular formula C26H29ClN6O3 and a molecular weight of 509.01 g/mol. Its IUPAC name is N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
PubChem CID3459854
Molecular FormulaC26H29ClN6O3
Molecular Weight509.01 g/mol
Exact Mass508.20
IUPAC NameN-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
SMILESClc1ccccc1COc1ccc(C=NNc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C26H29ClN6O3/c27-23-4-2-1-3-21(23)19-36-22-7-5-20(6-8-22)18-28-31-24-17-25(32-9-13-34-14-10-32)30-26(29-24)33-11-15-35-16-12-33/h1-8,17-18H,9-16,19H2,(H,29,30,31)
InChIKeyRVHOERLGYNTLJE-UHFFFAOYSA-N
XLogP3.83
TPSA84.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.01
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
CID 4292217
N-[(E)-benzylideneamino]-2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-4-amine
CID 172962795
4-[(E)-[(2,6-dimorpholin-4-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 135501770
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 2849185
N-[(Z)-(4-methylphenyl)methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
CID 6252798
N-[[4-(diethylamino)phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
CID 2850296
N-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
CID 3504082
3-[(E)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 5340802
N-[(E)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 5340932
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 132896537
N-[(2-chlorophenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine
CID 2849982
N-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
CID 4273453

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine?
The IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine (CID 3459854) is N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine is Clc1ccccc1COc1ccc(C=NNc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine?
The InChIKey is RVHOERLGYNTLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O3/c27-23-4-2-1-3-21(23)19-36-22-7-5-20(6-8-22)18-28-31-24-17-25(32-9-13-34-14-10-32)30-26(29-24)33-11-15-35-16-12-33/h1-8,17-18H,9-16,19H2,(H,29,30,31).
What are the key properties of N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine?
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine has a molecular weight of 509.01 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 3459854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).