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

C20H20BrN5O2 — CID 59788231

IUPAC(NE)-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-RPPGKUMJSA-N
MW442.32 g/mol
LogP4.83
Rot. Bonds6

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

(NE)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine (PubChem CID 59788231) has the molecular formula C20H20BrN5O2 and a molecular weight of 442.32 g/mol. Its IUPAC name is (NE)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine
PubChem CID59788231
Molecular FormulaC20H20BrN5O2
Molecular Weight442.32 g/mol
Exact Mass441.08
IUPAC Name(NE)-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-RPPGKUMJSA-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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Related Compounds

6-(5-bromo-2-butoxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
CID 42607220
N-[1-[4-[[2-amino-6-(2,5-dichlorophenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine
CID 74818738
6-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
CID 42607106
6-(5-bromo-2-ethoxyphenyl)-N-(4-chlorophenyl)pyrimidin-4-amine
CID 42606877
4-(5-bromo-2-ethoxyphenyl)-6-chloropyrimidin-2-amine
CID 86004337
6-(5-bromo-2-propan-2-yloxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
CID 59788223
4-[[2-amino-6-[5-bromo-2-(methoxymethyl)phenyl]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 59788242
[4-[[2-amino-6-(5-chloro-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl 2-aminoacetate
CID 11235689
6-[5-bromo-2-[(2-methoxyphenoxy)methyl]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
CID 59788238
4-N,6-N-bis(4-ethoxyphenyl)pyrimidine-2,4,6-triamine
CID 15556985
4-N-(4-chlorophenyl)-6-(5-chloro-2-prop-2-enoxyphenyl)pyrimidine-2,4-diamine
CID 59788248
6-(5-bromo-2-methylphenyl)-4-N-(4-nitrophenyl)pyrimidine-2,4-diamine
CID 11384005

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine (CID 59788231) is (NE)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-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 (NE)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine?
The InChIKey is HRMBQEZPSJIQBQ-RPPGKUMJSA-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 (NE)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine?
(NE)-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 (NE)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine is sourced from PubChem (CID 59788231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).