N-[(2,6-dichlorophenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C16H14Cl2N6O3 — CID 1415005

IUPACN-[(2,6-dichlorophenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NN=Cc2c(Cl)cccc2Cl)n(C)c1=O
InChIInChI=1S/C16H14Cl2N6O3/c1-22-14-13(15(26)23(2)16(22)27)24(8-19-14)7-12(25)21-20-6-9-10(17)4-3-5-11(9)18/h3-6,8H,7H2,1-2H3,(H,21,25)
InChIKeyXJJZZFXZMLXPJC-UHFFFAOYSA-N
MW409.23 g/mol
LogP0.89
Rot. Bonds4

About N-[(2,6-dichlorophenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-[(2,6-dichlorophenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 1415005) has the molecular formula C16H14Cl2N6O3 and a molecular weight of 409.23 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID1415005
Molecular FormulaC16H14Cl2N6O3
Molecular Weight409.23 g/mol
Exact Mass408.05
IUPAC NameN-[(2,6-dichlorophenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NN=Cc2c(Cl)cccc2Cl)n(C)c1=O
InChIInChI=1S/C16H14Cl2N6O3/c1-22-14-13(15(26)23(2)16(22)27)24(8-19-14)7-12(25)21-20-6-9-10(17)4-3-5-11(9)18/h3-6,8H,7H2,1-2H3,(H,21,25)
InChIKeyXJJZZFXZMLXPJC-UHFFFAOYSA-N
XLogP0.89
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[[4-(diethylamino)phenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1417735
N-[[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1414618
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5453466
N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723559
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 135752364
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide
CID 135439671
N-(2-chloro-4-fluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 16552871
N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 58312054
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 1150897
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 26524655
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide
CID 136822504

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-[(2,6-dichlorophenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 1415005) is N-[(2,6-dichlorophenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-[(2,6-dichlorophenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)NN=Cc2c(Cl)cccc2Cl)n(C)c1=O.
What is the InChIKey of N-[(2,6-dichlorophenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is XJJZZFXZMLXPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N6O3/c1-22-14-13(15(26)23(2)16(22)27)24(8-19-14)7-12(25)21-20-6-9-10(17)4-3-5-11(9)18/h3-6,8H,7H2,1-2H3,(H,21,25).
What are the key properties of N-[(2,6-dichlorophenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-[(2,6-dichlorophenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 409.23 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 1415005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).