2-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]methylideneamino]oxyacetic acid

C19H17N3O6 — CID 134122267

IUPAC2-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]methylideneamino]oxyacetic acid
SMILESCOc1cc(OC)nc(Oc2ccc3ccccc3c2/C=N/OCC(=O)O)n1
InChIInChI=1S/C19H17N3O6/c1-25-16-9-17(26-2)22-19(21-16)28-15-8-7-12-5-3-4-6-13(12)14(15)10-20-27-11-18(23)24/h3-10H,11H2,1-2H3,(H,23,24)/b20-10+
InChIKeyTUBPSRWIJKHGQG-KEBDBYFISA-N
MW383.36 g/mol
LogP2.87
Rot. Bonds8

About 2-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]methylideneamino]oxyacetic acid

2-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]methylideneamino]oxyacetic acid (PubChem CID 134122267) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is 2-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]methylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]methylideneamino]oxyacetic acid
PubChem CID134122267
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name2-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]methylideneamino]oxyacetic acid
SMILESCOc1cc(OC)nc(Oc2ccc3ccccc3c2/C=N/OCC(=O)O)n1
InChIInChI=1S/C19H17N3O6/c1-25-16-9-17(26-2)22-19(21-16)28-15-8-7-12-5-3-4-6-13(12)14(15)10-20-27-11-18(23)24/h3-10H,11H2,1-2H3,(H,23,24)/b20-10+
InChIKeyTUBPSRWIJKHGQG-KEBDBYFISA-N
XLogP2.87
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(E)-(6-methoxy-2-pyridinyl)methylideneamino]oxyacetic acid
CID 103348517
2-(naphthalen-1-ylmethylideneamino)oxyacetic acid
CID 78953890
2-(naphthalen-2-ylmethylideneamino)oxyacetic acid
CID 77013552
1-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]-3-ethylurea
CID 3266951
N-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-methylphenyl]methylideneamino]-2-phenylacetamide
CID 6163631
(Z)-1-(2-methoxynaphthalen-1-yl)-N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methoxy]methanimine
CID 36565245
N-[(2-methoxynaphthalen-1-yl)methylidene]hydroxylamine
CID 708036
ethyl N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]carbamate
CID 6898993
N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6890833
(E)-1-(2-methoxynaphthalen-1-yl)-N-trimethylsilylmethanimine
CID 15419490
2-[1-[(5-chloro-2-methylphenyl)iminomethyl]naphthalen-2-yl]oxyacetic acid
CID 126209756
2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid
CID 88600635

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]methylideneamino]oxyacetic acid?
The IUPAC name of 2-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]methylideneamino]oxyacetic acid (CID 134122267) is 2-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]methylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]methylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]methylideneamino]oxyacetic acid is COc1cc(OC)nc(Oc2ccc3ccccc3c2/C=N/OCC(=O)O)n1.
What is the InChIKey of 2-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]methylideneamino]oxyacetic acid?
The InChIKey is TUBPSRWIJKHGQG-KEBDBYFISA-N. The full InChI is InChI=1S/C19H17N3O6/c1-25-16-9-17(26-2)22-19(21-16)28-15-8-7-12-5-3-4-6-13(12)14(15)10-20-27-11-18(23)24/h3-10H,11H2,1-2H3,(H,23,24)/b20-10+.
What are the key properties of 2-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]methylideneamino]oxyacetic acid?
2-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]methylideneamino]oxyacetic acid has a molecular weight of 383.36 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]methylideneamino]oxyacetic acid is sourced from PubChem (CID 134122267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).