N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine

C21H29N7O2 — CID 5340433

IUPACN-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
SMILESCN(C)c1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H29N7O2/c1-26(2)18-5-3-17(4-6-18)16-22-25-19-15-20(27-7-11-29-12-8-27)24-21(23-19)28-9-13-30-14-10-28/h3-6,15-16H,7-14H2,1-2H3,(H,23,24,25)/b22-16+
InChIKeyVNABNPZHVUBQPC-CJLVFECKSA-N
MW411.51 g/mol
LogP1.66
Rot. Bonds6

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

N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine (PubChem CID 5340433) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
PubChem CID5340433
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC NameN-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
SMILESCN(C)c1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H29N7O2/c1-26(2)18-5-3-17(4-6-18)16-22-25-19-15-20(27-7-11-29-12-8-27)24-21(23-19)28-9-13-30-14-10-28/h3-6,15-16H,7-14H2,1-2H3,(H,23,24,25)/b22-16+
InChIKeyVNABNPZHVUBQPC-CJLVFECKSA-N
XLogP1.66
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', '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-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine?
The IUPAC name of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine (CID 5340433) is N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine is CN(C)c1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine?
The InChIKey is VNABNPZHVUBQPC-CJLVFECKSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-26(2)18-5-3-17(4-6-18)16-22-25-19-15-20(27-7-11-29-12-8-27)24-21(23-19)28-9-13-30-14-10-28/h3-6,15-16H,7-14H2,1-2H3,(H,23,24,25)/b22-16+.
What are the key properties of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine?
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine has a molecular weight of 411.51 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 5340433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).