N-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-methylphenyl]methylideneamino]-2-phenylacetamide

C22H22N4O4 — CID 6163631

IUPACN-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-methylphenyl]methylideneamino]-2-phenylacetamide
SMILESCOc1cc(OC)nc(Oc2cccc(C)c2/C=N/NC(=O)Cc2ccccc2)n1
InChIInChI=1S/C22H22N4O4/c1-15-8-7-11-18(30-22-24-20(28-2)13-21(25-22)29-3)17(15)14-23-26-19(27)12-16-9-5-4-6-10-16/h4-11,13-14H,12H2,1-3H3,(H,26,27)/b23-14+
InChIKeyTXLYYUNITHSAPX-OEAKJJBVSA-N
MW406.44 g/mol
LogP3.29
Rot. Bonds8

About N-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-methylphenyl]methylideneamino]-2-phenylacetamide

N-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-methylphenyl]methylideneamino]-2-phenylacetamide (PubChem CID 6163631) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-methylphenyl]methylideneamino]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-methylphenyl]methylideneamino]-2-phenylacetamide
PubChem CID6163631
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-methylphenyl]methylideneamino]-2-phenylacetamide
SMILESCOc1cc(OC)nc(Oc2cccc(C)c2/C=N/NC(=O)Cc2ccccc2)n1
InChIInChI=1S/C22H22N4O4/c1-15-8-7-11-18(30-22-24-20(28-2)13-21(25-22)29-3)17(15)14-23-26-19(27)12-16-9-5-4-6-10-16/h4-11,13-14H,12H2,1-3H3,(H,26,27)/b23-14+
InChIKeyTXLYYUNITHSAPX-OEAKJJBVSA-N
XLogP3.29
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.29
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

1-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]-3-ethylurea
CID 3266951
N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 135578539
N-[(E)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2-phenylacetamide
CID 135578491
N-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-2-phenylacetamide
CID 6001372
N-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]-2,3-dimethylaniline
CID 4601155
N-[(Z)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 110515359
N-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]thiophene-2-carboxamide
CID 3657523
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-2-phenylacetamide
CID 5419138
N-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 110515329
N-[(E)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-phenylacetamide
CID 59185880
N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2-phenylacetamide
CID 6893285
[2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzenesulfonate
CID 73233988

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-methylphenyl]methylideneamino]-2-phenylacetamide?
The IUPAC name of N-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-methylphenyl]methylideneamino]-2-phenylacetamide (CID 6163631) is N-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-methylphenyl]methylideneamino]-2-phenylacetamide.
What is the SMILES notation for N-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-methylphenyl]methylideneamino]-2-phenylacetamide?
The canonical SMILES for N-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-methylphenyl]methylideneamino]-2-phenylacetamide is COc1cc(OC)nc(Oc2cccc(C)c2/C=N/NC(=O)Cc2ccccc2)n1.
What is the InChIKey of N-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-methylphenyl]methylideneamino]-2-phenylacetamide?
The InChIKey is TXLYYUNITHSAPX-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-15-8-7-11-18(30-22-24-20(28-2)13-21(25-22)29-3)17(15)14-23-26-19(27)12-16-9-5-4-6-10-16/h4-11,13-14H,12H2,1-3H3,(H,26,27)/b23-14+.
What are the key properties of N-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-methylphenyl]methylideneamino]-2-phenylacetamide?
N-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-methylphenyl]methylideneamino]-2-phenylacetamide has a molecular weight of 406.44 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-methylphenyl]methylideneamino]-2-phenylacetamide is sourced from PubChem (CID 6163631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).