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

C16H15N7O5 — CID 5453466

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)N/N=C\c2ccccc2[N+](=O)[O-])n(C)c1=O
InChIInChI=1S/C16H15N7O5/c1-20-14-13(15(25)21(2)16(20)26)22(9-17-14)8-12(24)19-18-7-10-5-3-4-6-11(10)23(27)28/h3-7,9H,8H2,1-2H3,(H,19,24)/b18-7-
InChIKeyQFRMUUNJGWVVKB-WSVATBPTSA-N
MW385.34 g/mol
LogP-0.51
Rot. Bonds5

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

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide (PubChem CID 5453466) has the molecular formula C16H15N7O5 and a molecular weight of 385.34 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
PubChem CID5453466
Molecular FormulaC16H15N7O5
Molecular Weight385.34 g/mol
Exact Mass385.11
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)N/N=C\c2ccccc2[N+](=O)[O-])n(C)c1=O
InChIInChI=1S/C16H15N7O5/c1-20-14-13(15(25)21(2)16(20)26)22(9-17-14)8-12(24)19-18-7-10-5-3-4-6-11(10)23(27)28/h3-7,9H,8H2,1-2H3,(H,19,24)/b18-7-
InChIKeyQFRMUUNJGWVVKB-WSVATBPTSA-N
XLogP-0.51
TPSA146.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,6-dichlorophenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1415005
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-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide
CID 135439671
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 135752364
N-[[4-(diethylamino)phenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1417735
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-3-nitrophenyl)butanamide
CID 26737759
N-(4-chloro-2-nitrophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 26921561
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide
CID 136822504
2-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 126228664
2-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5414501
N-(2-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 798673
2-(1-methylbenzimidazol-2-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 42992725

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide (CID 5453466) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide is Cn1c(=O)c2c(ncn2CC(=O)N/N=C\c2ccccc2[N+](=O)[O-])n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide?
The InChIKey is QFRMUUNJGWVVKB-WSVATBPTSA-N. The full InChI is InChI=1S/C16H15N7O5/c1-20-14-13(15(25)21(2)16(20)26)22(9-17-14)8-12(24)19-18-7-10-5-3-4-6-11(10)23(27)28/h3-7,9H,8H2,1-2H3,(H,19,24)/b18-7-.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide has a molecular weight of 385.34 g/mol, XLogP of -0.51, 5 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-7-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 5453466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).