tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]oxy-3-methylbutanoate

C22H29N3O6 — CID 3375552

IUPACtert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]oxy-3-methylbutanoate
SMILESCOc1cc(OC)nc(Oc2ccccc2C=NOC(C(=O)OC(C)(C)C)C(C)C)n1
InChIInChI=1S/C22H29N3O6/c1-14(2)19(20(26)30-22(3,4)5)31-23-13-15-10-8-9-11-16(15)29-21-24-17(27-6)12-18(25-21)28-7/h8-14,19H,1-7H3
InChIKeyVMJKHILBSJIKAO-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.00
Rot. Bonds9

About tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]oxy-3-methylbutanoate

tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]oxy-3-methylbutanoate (PubChem CID 3375552) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]oxy-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]oxy-3-methylbutanoate
PubChem CID3375552
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Nametert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]oxy-3-methylbutanoate
SMILESCOc1cc(OC)nc(Oc2ccccc2C=NOC(C(=O)OC(C)(C)C)C(C)C)n1
InChIInChI=1S/C22H29N3O6/c1-14(2)19(20(26)30-22(3,4)5)31-23-13-15-10-8-9-11-16(15)29-21-24-17(27-6)12-18(25-21)28-7/h8-14,19H,1-7H3
InChIKeyVMJKHILBSJIKAO-UHFFFAOYSA-N
XLogP4.00
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate
CID 87057038
1-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]-3-ethylurea
CID 3266951
tert-butyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-4-methylpentanoate
CID 20788796
N-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]ethanamine
CID 67916512
tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoyl]amino]propanoate
CID 4096292
N-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]thiophene-2-carboxamide
CID 3657523
tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]methylideneamino]oxyacetate
CID 5044067
4,6-dimethoxy-2-[2-(2-nitroprop-1-enyl)phenoxy]pyrimidine
CID 67671717
1-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-N-(3-methoxyphenyl)methanimine;ethane
CID 143730152
2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]aniline
CID 134106660
(Z)-N-[(2,4-dichlorophenyl)methoxy]-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methanimine
CID 88512625
methyl (2R)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]propanoate
CID 20788772

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]oxy-3-methylbutanoate?
The IUPAC name of tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]oxy-3-methylbutanoate (CID 3375552) is tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]oxy-3-methylbutanoate.
What is the SMILES notation for tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]oxy-3-methylbutanoate?
The canonical SMILES for tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]oxy-3-methylbutanoate is COc1cc(OC)nc(Oc2ccccc2C=NOC(C(=O)OC(C)(C)C)C(C)C)n1.
What is the InChIKey of tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]oxy-3-methylbutanoate?
The InChIKey is VMJKHILBSJIKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-14(2)19(20(26)30-22(3,4)5)31-23-13-15-10-8-9-11-16(15)29-21-24-17(27-6)12-18(25-21)28-7/h8-14,19H,1-7H3.
What are the key properties of tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]oxy-3-methylbutanoate?
tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]oxy-3-methylbutanoate has a molecular weight of 431.49 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]oxy-3-methylbutanoate is sourced from PubChem (CID 3375552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).