(NZ)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine

C20H20BrN5O2 — CID 42606640

IUPAC(NZ)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine
SMILESCCOc1ccc(Br)cc1-c1cc(Nc2ccc(/C(C)=N\O)cc2)nc(N)n1
InChIInChI=1S/C20H20BrN5O2/c1-3-28-18-9-6-14(21)10-16(18)17-11-19(25-20(22)24-17)23-15-7-4-13(5-8-15)12(2)26-27/h4-11,27H,3H2,1-2H3,(H3,22,23,24,25)/b26-12-
InChIKeyHRMBQEZPSJIQBQ-ZRGSRPPYSA-N
MW442.32 g/mol
LogP4.83
Rot. Bonds6

About (NZ)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine

(NZ)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine (PubChem CID 42606640) has the molecular formula C20H20BrN5O2 and a molecular weight of 442.32 g/mol. Its IUPAC name is (NZ)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine
PubChem CID42606640
Molecular FormulaC20H20BrN5O2
Molecular Weight442.32 g/mol
Exact Mass441.08
IUPAC Name(NZ)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine
SMILESCCOc1ccc(Br)cc1-c1cc(Nc2ccc(/C(C)=N\O)cc2)nc(N)n1
InChIInChI=1S/C20H20BrN5O2/c1-3-28-18-9-6-14(21)10-16(18)17-11-19(25-20(22)24-17)23-15-7-4-13(5-8-15)12(2)26-27/h4-11,27H,3H2,1-2H3,(H3,22,23,24,25)/b26-12-
InChIKeyHRMBQEZPSJIQBQ-ZRGSRPPYSA-N
XLogP4.83
TPSA105.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 (NZ)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine (CID 42606640) is (NZ)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine is CCOc1ccc(Br)cc1-c1cc(Nc2ccc(/C(C)=N\O)cc2)nc(N)n1.
What is the InChIKey of (NZ)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine?
The InChIKey is HRMBQEZPSJIQBQ-ZRGSRPPYSA-N. The full InChI is InChI=1S/C20H20BrN5O2/c1-3-28-18-9-6-14(21)10-16(18)17-11-19(25-20(22)24-17)23-15-7-4-13(5-8-15)12(2)26-27/h4-11,27H,3H2,1-2H3,(H3,22,23,24,25)/b26-12-.
What are the key properties of (NZ)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine?
(NZ)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine has a molecular weight of 442.32 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine is sourced from PubChem (CID 42606640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).