2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid

C16H18N4O3 — CID 3665865

IUPAC2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid
SMILESCc1cc(C)nc(NN=Cc2ccc(OC(C)C(=O)O)cc2)n1
InChIInChI=1S/C16H18N4O3/c1-10-8-11(2)19-16(18-10)20-17-9-13-4-6-14(7-5-13)23-12(3)15(21)22/h4-9,12H,1-3H3,(H,21,22)(H,18,19,20)
InChIKeyDIZSWDSSOHQTPI-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.39
Rot. Bonds6

About 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid

2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid (PubChem CID 3665865) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid
PubChem CID3665865
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid
SMILESCc1cc(C)nc(NN=Cc2ccc(OC(C)C(=O)O)cc2)n1
InChIInChI=1S/C16H18N4O3/c1-10-8-11(2)19-16(18-10)20-17-9-13-4-6-14(7-5-13)23-12(3)15(21)22/h4-9,12H,1-3H3,(H,21,22)(H,18,19,20)
InChIKeyDIZSWDSSOHQTPI-UHFFFAOYSA-N
XLogP2.39
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

propan-2-yl 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 3965917
N-[(Z)-[4-(2,2-difluoroethoxy)phenyl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 6163671
2-[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid
CID 2897793
2-[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid
CID 5350476
4,6-dimethyl-N-(pyridin-4-ylmethylideneamino)pyrimidin-2-amine
CID 5149886
(2R)-2-[4-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]propanoic acid
CID 124649475
4,6-dimethyl-N-[(4-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 1420807
N-[(4-methoxyphenyl)methylideneamino]-2-(4-methylphenoxy)propanamide
CID 19165293
2-[4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]propanoic acid
CID 44714938
2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]propanoic acid
CID 168591032
N-[(4-butoxyphenyl)methylideneamino]-4-methyl-6-phenylpyrimidin-2-amine
CID 2842180
4-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 135620435

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid (CID 3665865) is 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid is Cc1cc(C)nc(NN=Cc2ccc(OC(C)C(=O)O)cc2)n1.
What is the InChIKey of 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid?
The InChIKey is DIZSWDSSOHQTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-10-8-11(2)19-16(18-10)20-17-9-13-4-6-14(7-5-13)23-12(3)15(21)22/h4-9,12H,1-3H3,(H,21,22)(H,18,19,20).
What are the key properties of 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid?
2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid has a molecular weight of 314.35 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 3665865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).