N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide

C16H16N6O5 — CID 135614243

IUPACN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
SMILESCn1c(=O)c2ncn(CC(=O)N/N=C/c3ccc(O)cc3O)c2n(C)c1=O
InChIInChI=1S/C16H16N6O5/c1-20-14-13(15(26)21(2)16(20)27)17-8-22(14)7-12(25)19-18-6-9-3-4-10(23)5-11(9)24/h3-6,8,23-24H,7H2,1-2H3,(H,19,25)/b18-6+
InChIKeySNPPYPQUBBBPHO-NGYBGAFCSA-N
MW372.34 g/mol
LogP-1.00
Rot. Bonds4

About N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide

N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide (PubChem CID 135614243) has the molecular formula C16H16N6O5 and a molecular weight of 372.34 g/mol. Its IUPAC name is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
PubChem CID135614243
Molecular FormulaC16H16N6O5
Molecular Weight372.34 g/mol
Exact Mass372.12
IUPAC NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
SMILESCn1c(=O)c2ncn(CC(=O)N/N=C/c3ccc(O)cc3O)c2n(C)c1=O
InChIInChI=1S/C16H16N6O5/c1-20-14-13(15(26)21(2)16(20)27)17-8-22(14)7-12(25)19-18-6-9-3-4-10(23)5-11(9)24/h3-6,8,23-24H,7H2,1-2H3,(H,19,25)/b18-6+
InChIKeySNPPYPQUBBBPHO-NGYBGAFCSA-N
XLogP-1.00
TPSA143.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 4665640
N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 3971940
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
N-[(Z)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 6005882
2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6253776
N-[(E)-(2-hydroxy-4-methoxyphenyl)methylideneamino]-2-(6-methyl-4-oxoquinazolin-3-yl)acetamide
CID 155755483
N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanediamide
CID 135648812
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(tetrazol-1-yl)acetamide
CID 135752062
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2-(tetrazol-1-yl)acetamide
CID 135933691
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]butanediamide
CID 135458919
[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
CID 136700894

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
The IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide (CID 135614243) is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide.
What is the SMILES notation for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
The canonical SMILES for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide is Cn1c(=O)c2ncn(CC(=O)N/N=C/c3ccc(O)cc3O)c2n(C)c1=O.
What is the InChIKey of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
The InChIKey is SNPPYPQUBBBPHO-NGYBGAFCSA-N. The full InChI is InChI=1S/C16H16N6O5/c1-20-14-13(15(26)21(2)16(20)27)17-8-22(14)7-12(25)19-18-6-9-3-4-10(23)5-11(9)24/h3-6,8,23-24H,7H2,1-2H3,(H,19,25)/b18-6+.
What are the key properties of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide has a molecular weight of 372.34 g/mol, XLogP of -1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide is sourced from PubChem (CID 135614243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).