(NE)-N-[[2-methoxy-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine

C22H24N4O4 — CID 11625660

IUPAC(NE)-N-[[2-methoxy-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine
SMILESCOc1ccc(CCNc2cc(-c3ccc(OC)c(/C=N/O)c3)nc(OC)n2)cc1
InChIInChI=1S/C22H24N4O4/c1-28-18-7-4-15(5-8-18)10-11-23-21-13-19(25-22(26-21)30-3)16-6-9-20(29-2)17(12-16)14-24-27/h4-9,12-14,27H,10-11H2,1-3H3,(H,23,25,26)/b24-14+
InChIKeyUOWHSPCVEWDCAX-ZVHZXABRSA-N
MW408.46 g/mol
LogP3.63
Rot. Bonds9

About (NE)-N-[[2-methoxy-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine

(NE)-N-[[2-methoxy-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine (PubChem CID 11625660) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is (NE)-N-[[2-methoxy-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[2-methoxy-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine
PubChem CID11625660
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name(NE)-N-[[2-methoxy-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine
SMILESCOc1ccc(CCNc2cc(-c3ccc(OC)c(/C=N/O)c3)nc(OC)n2)cc1
InChIInChI=1S/C22H24N4O4/c1-28-18-7-4-15(5-8-18)10-11-23-21-13-19(25-22(26-21)30-3)16-6-9-20(29-2)17(12-16)14-24-27/h4-9,12-14,27H,10-11H2,1-3H3,(H,23,25,26)/b24-14+
InChIKeyUOWHSPCVEWDCAX-ZVHZXABRSA-N
XLogP3.63
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (NE)-N-[[2-methoxy-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[2-methoxy-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine (CID 11625660) is (NE)-N-[[2-methoxy-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[2-methoxy-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[2-methoxy-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine is COc1ccc(CCNc2cc(-c3ccc(OC)c(/C=N/O)c3)nc(OC)n2)cc1.
What is the InChIKey of (NE)-N-[[2-methoxy-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine?
The InChIKey is UOWHSPCVEWDCAX-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-28-18-7-4-15(5-8-18)10-11-23-21-13-19(25-22(26-21)30-3)16-6-9-20(29-2)17(12-16)14-24-27/h4-9,12-14,27H,10-11H2,1-3H3,(H,23,25,26)/b24-14+.
What are the key properties of (NE)-N-[[2-methoxy-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine?
(NE)-N-[[2-methoxy-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine has a molecular weight of 408.46 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[2-methoxy-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 11625660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).