propan-2-yl 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetate

C18H22N4O3 — CID 3965917

IUPACpropan-2-yl 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCc1cc(C)nc(NN=Cc2ccc(OCC(=O)OC(C)C)cc2)n1
InChIInChI=1S/C18H22N4O3/c1-12(2)25-17(23)11-24-16-7-5-15(6-8-16)10-19-22-18-20-13(3)9-14(4)21-18/h5-10,12H,11H2,1-4H3,(H,20,21,22)
InChIKeyBPJPFPHGEHZKNN-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.87
Rot. Bonds7

About propan-2-yl 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetate

propan-2-yl 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 3965917) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID3965917
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namepropan-2-yl 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCc1cc(C)nc(NN=Cc2ccc(OCC(=O)OC(C)C)cc2)n1
InChIInChI=1S/C18H22N4O3/c1-12(2)25-17(23)11-24-16-7-5-15(6-8-16)10-19-22-18-20-13(3)9-14(4)21-18/h5-10,12H,11H2,1-4H3,(H,20,21,22)
InChIKeyBPJPFPHGEHZKNN-UHFFFAOYSA-N
XLogP2.87
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 3665865
N-[(Z)-[4-(2,2-difluoroethoxy)phenyl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 6163671
propan-2-yl 2-(4-formylphenoxy)acetate
CID 23274286
propan-2-yl 2-[4-[(Z)-[(3-iodobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126193130
propan-2-yl 2-[4-[(4-iodo-3-methylphenyl)iminomethyl]phenoxy]acetate
CID 126194966
propan-2-yl 2-[4-[(3-hydroxyphenyl)iminomethyl]phenoxy]acetate
CID 126195598
propan-2-yl 2-[4-[(2-bromo-4-methylphenyl)iminomethyl]phenoxy]acetate
CID 126194772
propan-2-yl 2-[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 40988895
propan-2-yl 2-[4-[(Z)-[(2-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 6148234
propan-2-yl 2-[4-[(2-hydroxyphenyl)iminomethyl]phenoxy]acetate
CID 126194165
propan-2-yl 2-[4-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 40988837
N-[(4-butoxyphenyl)methylideneamino]-4-methyl-6-phenylpyrimidin-2-amine
CID 2842180

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of propan-2-yl 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetate (CID 3965917) is propan-2-yl 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetate is Cc1cc(C)nc(NN=Cc2ccc(OCC(=O)OC(C)C)cc2)n1.
What is the InChIKey of propan-2-yl 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is BPJPFPHGEHZKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12(2)25-17(23)11-24-16-7-5-15(6-8-16)10-19-22-18-20-13(3)9-14(4)21-18/h5-10,12H,11H2,1-4H3,(H,20,21,22).
What are the key properties of propan-2-yl 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetate?
propan-2-yl 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 342.40 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 3965917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).