N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl]oxyacetamide

C25H26N6O7S — CID 135607054

IUPACN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl]oxyacetamide
SMILESCOc1cc(/C=N/NC(=O)COc2cc(C)nc(SCC(=O)N/N=C/c3ccc(O)c(OC)c3)n2)ccc1O
InChIInChI=1S/C25H26N6O7S/c1-15-8-24(38-13-22(34)30-26-11-16-4-6-18(32)20(9-16)36-2)29-25(28-15)39-14-23(35)31-27-12-17-5-7-19(33)21(10-17)37-3/h4-12,32-33H,13-14H2,1-3H3,(H,30,34)(H,31,35)/b26-11+,27-12+
InChIKeyOIOSQHIBGINMQM-LYXAAFRTSA-N
MW554.59 g/mol
LogP1.98
Rot. Bonds12

About N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl]oxyacetamide

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl]oxyacetamide (PubChem CID 135607054) has the molecular formula C25H26N6O7S and a molecular weight of 554.59 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl]oxyacetamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl]oxyacetamide
PubChem CID135607054
Molecular FormulaC25H26N6O7S
Molecular Weight554.59 g/mol
Exact Mass554.16
IUPAC NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl]oxyacetamide
SMILESCOc1cc(/C=N/NC(=O)COc2cc(C)nc(SCC(=O)N/N=C/c3ccc(O)c(OC)c3)n2)ccc1O
InChIInChI=1S/C25H26N6O7S/c1-15-8-24(38-13-22(34)30-26-11-16-4-6-18(32)20(9-16)36-2)29-25(28-15)39-14-23(35)31-27-12-17-5-7-19(33)21(10-17)37-3/h4-12,32-33H,13-14H2,1-3H3,(H,30,34)(H,31,35)/b26-11+,27-12+
InChIKeyOIOSQHIBGINMQM-LYXAAFRTSA-N
XLogP1.98
TPSA176.85 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866780
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxyacetamide
CID 4103485
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6029033
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]acetamide
CID 136503640
N-[(Z)-(4-bromophenyl)methylideneamino]-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxyacetamide
CID 6272289
2-(2,6-dimethoxyphenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135650526
2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135510511
N-[(Z)-(4-bromophenyl)methylideneamino]-2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxyacetamide
CID 5457690
N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 26058180
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136911152
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 5437380
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-iodo-2,6-dimethylphenoxy)acetamide
CID 136791946

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl]oxyacetamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl]oxyacetamide (CID 135607054) is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl]oxyacetamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl]oxyacetamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl]oxyacetamide is COc1cc(/C=N/NC(=O)COc2cc(C)nc(SCC(=O)N/N=C/c3ccc(O)c(OC)c3)n2)ccc1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl]oxyacetamide?
The InChIKey is OIOSQHIBGINMQM-LYXAAFRTSA-N. The full InChI is InChI=1S/C25H26N6O7S/c1-15-8-24(38-13-22(34)30-26-11-16-4-6-18(32)20(9-16)36-2)29-25(28-15)39-14-23(35)31-27-12-17-5-7-19(33)21(10-17)37-3/h4-12,32-33H,13-14H2,1-3H3,(H,30,34)(H,31,35)/b26-11+,27-12+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl]oxyacetamide?
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl]oxyacetamide has a molecular weight of 554.59 g/mol, XLogP of 1.98, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl]oxyacetamide is sourced from PubChem (CID 135607054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).