2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide

C24H24N6O5 — CID 6253776

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)ccc1OCc1ccccc1
InChIInChI=1S/C24H24N6O5/c1-28-22-21(23(32)29(2)24(28)33)25-15-30(22)13-20(31)27-26-12-17-9-10-18(19(11-17)34-3)35-14-16-7-5-4-6-8-16/h4-12,15H,13-14H2,1-3H3,(H,27,31)/b26-12-
InChIKeyDCIRAUSCKULEAE-ZRGSRPPYSA-N
MW476.49 g/mol
LogP1.17
Rot. Bonds8

About 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 6253776) has the molecular formula C24H24N6O5 and a molecular weight of 476.49 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
PubChem CID6253776
Molecular FormulaC24H24N6O5
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)ccc1OCc1ccccc1
InChIInChI=1S/C24H24N6O5/c1-28-22-21(23(32)29(2)24(28)33)25-15-30(22)13-20(31)27-26-12-17-9-10-18(19(11-17)34-3)35-14-16-7-5-4-6-8-16/h4-12,15H,13-14H2,1-3H3,(H,27,31)/b26-12-
InChIKeyDCIRAUSCKULEAE-ZRGSRPPYSA-N
XLogP1.17
TPSA121.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide with MolForge

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Related Compounds

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 135615224
N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 135934039
2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 4665640
N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864213
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7905300
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19661509
2-(4-benzylpiperazin-1-yl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3846849
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 135614243
N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864092
N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864291
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 1014815
7-benzyl-8-[(2E)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 171363084

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide (CID 6253776) is 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N\NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)ccc1OCc1ccccc1.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The InChIKey is DCIRAUSCKULEAE-ZRGSRPPYSA-N. The full InChI is InChI=1S/C24H24N6O5/c1-28-22-21(23(32)29(2)24(28)33)25-15-30(22)13-20(31)27-26-12-17-9-10-18(19(11-17)34-3)35-14-16-7-5-4-6-8-16/h4-12,15H,13-14H2,1-3H3,(H,27,31)/b26-12-.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 476.49 g/mol, XLogP of 1.17, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6253776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).