N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine

C29H29Br2N7O3 — CID 50870526

IUPACN-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
SMILESBrc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C29H29Br2N7O3/c30-24-16-20(17-25(31)26(24)41-19-22-6-3-5-21-4-1-2-7-23(21)22)18-32-36-27-33-28(37-8-12-39-13-9-37)35-29(34-27)38-10-14-40-15-11-38/h1-7,16-18H,8-15,19H2,(H,33,34,35,36)/b32-18+
InChIKeyASYACCWCYFSKDW-KCSSXMTESA-N
MW683.41 g/mol
LogP5.25
Rot. Bonds8

About N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine

N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 50870526) has the molecular formula C29H29Br2N7O3 and a molecular weight of 683.41 g/mol. Its IUPAC name is N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID50870526
Molecular FormulaC29H29Br2N7O3
Molecular Weight683.41 g/mol
Exact Mass681.07
IUPAC NameN-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
SMILESBrc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C29H29Br2N7O3/c30-24-16-20(17-25(31)26(24)41-19-22-6-3-5-21-4-1-2-7-23(21)22)18-32-36-27-33-28(37-8-12-39-13-9-37)35-29(34-27)38-10-14-40-15-11-38/h1-7,16-18H,8-15,19H2,(H,33,34,35,36)/b32-18+
InChIKeyASYACCWCYFSKDW-KCSSXMTESA-N
XLogP5.25
TPSA97.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.41
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

2-N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 50870674
N-[(Z)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 94845113
N-(benzylideneamino)-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 2849563
N-[(E)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 50870591
N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3871763
2-bromo-4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenol
CID 135628772
2-N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3500019
N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 3632135
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 2849185
2-[4-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetic acid
CID 6028929
N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 18773473
2-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-6-morpholin-4-yl-4-N-naphthalen-1-yl-1,3,5-triazine-2,4-diamine
CID 171978881

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
The IUPAC name of N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine (CID 50870526) is N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
The canonical SMILES for N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine is Brc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(Br)c1OCc1cccc2ccccc12.
What is the InChIKey of N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is ASYACCWCYFSKDW-KCSSXMTESA-N. The full InChI is InChI=1S/C29H29Br2N7O3/c30-24-16-20(17-25(31)26(24)41-19-22-6-3-5-21-4-1-2-7-23(21)22)18-32-36-27-33-28(37-8-12-39-13-9-37)35-29(34-27)38-10-14-40-15-11-38/h1-7,16-18H,8-15,19H2,(H,33,34,35,36)/b32-18+.
What are the key properties of N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 683.41 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 50870526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).