2,3-dibromo-6-methoxy-4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol

C19H23Br2N7O3 — CID 136748053

IUPAC2,3-dibromo-6-methoxy-4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
SMILESCOc1cc(/C=N\Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c(Br)c(Br)c1O
InChIInChI=1S/C19H23Br2N7O3/c1-30-13-10-12(14(20)15(21)16(13)29)11-22-26-17-23-18(27-4-2-3-5-27)25-19(24-17)28-6-8-31-9-7-28/h10-11,29H,2-9H2,1H3,(H,23,24,25,26)/b22-11-
InChIKeyRPYFCWKNMFUBKP-JJFYIABZSA-N
MW557.25 g/mol
LogP2.99
Rot. Bonds6

About 2,3-dibromo-6-methoxy-4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol

2,3-dibromo-6-methoxy-4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol (PubChem CID 136748053) has the molecular formula C19H23Br2N7O3 and a molecular weight of 557.25 g/mol. Its IUPAC name is 2,3-dibromo-6-methoxy-4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2,3-dibromo-6-methoxy-4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
PubChem CID136748053
Molecular FormulaC19H23Br2N7O3
Molecular Weight557.25 g/mol
Exact Mass555.02
IUPAC Name2,3-dibromo-6-methoxy-4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
SMILESCOc1cc(/C=N\Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c(Br)c(Br)c1O
InChIInChI=1S/C19H23Br2N7O3/c1-30-13-10-12(14(20)15(21)16(13)29)11-22-26-17-23-18(27-4-2-3-5-27)25-19(24-17)28-6-8-31-9-7-28/h10-11,29H,2-9H2,1H3,(H,23,24,25,26)/b22-11-
InChIKeyRPYFCWKNMFUBKP-JJFYIABZSA-N
XLogP2.99
TPSA108.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.25
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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 2,3-dibromo-6-methoxy-4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol?
The IUPAC name of 2,3-dibromo-6-methoxy-4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol (CID 136748053) is 2,3-dibromo-6-methoxy-4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2,3-dibromo-6-methoxy-4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 2,3-dibromo-6-methoxy-4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol is COc1cc(/C=N\Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c(Br)c(Br)c1O.
What is the InChIKey of 2,3-dibromo-6-methoxy-4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol?
The InChIKey is RPYFCWKNMFUBKP-JJFYIABZSA-N. The full InChI is InChI=1S/C19H23Br2N7O3/c1-30-13-10-12(14(20)15(21)16(13)29)11-22-26-17-23-18(27-4-2-3-5-27)25-19(24-17)28-6-8-31-9-7-28/h10-11,29H,2-9H2,1H3,(H,23,24,25,26)/b22-11-.
What are the key properties of 2,3-dibromo-6-methoxy-4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol?
2,3-dibromo-6-methoxy-4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol has a molecular weight of 557.25 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-6-methoxy-4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 136748053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).