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

C20H24N8O5 — CID 6005882

IUPACN-[(Z)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
SMILESCCN(CC)c1ccc(/C=N\NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N8O5/c1-5-26(6-2)14-8-7-13(9-15(14)28(32)33)10-22-23-16(29)11-27-12-21-17-18(27)24(3)20(31)25(4)19(17)30/h7-10,12H,5-6,11H2,1-4H3,(H,23,29)/b22-10-
InChIKeyNMSDGMAEBSIXFV-YVNNLAQVSA-N
MW456.46 g/mol
LogP0.34
Rot. Bonds8

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

N-[(Z)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide (PubChem CID 6005882) has the molecular formula C20H24N8O5 and a molecular weight of 456.46 g/mol. Its IUPAC name is N-[(Z)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
PubChem CID6005882
Molecular FormulaC20H24N8O5
Molecular Weight456.46 g/mol
Exact Mass456.19
IUPAC NameN-[(Z)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
SMILESCCN(CC)c1ccc(/C=N\NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N8O5/c1-5-26(6-2)14-8-7-13(9-15(14)28(32)33)10-22-23-16(29)11-27-12-21-17-18(27)24(3)20(31)25(4)19(17)30/h7-10,12H,5-6,11H2,1-4H3,(H,23,29)/b22-10-
InChIKeyNMSDGMAEBSIXFV-YVNNLAQVSA-N
XLogP0.34
TPSA149.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 4665640
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 135614243
2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6253776
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-[[4-(diethylamino)phenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1417735
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5453466
N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 3971940
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(E)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]acetamide
CID 46501180
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 4150476
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 135750520
N-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
CID 2883540

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
The IUPAC name of N-[(Z)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide (CID 6005882) is N-[(Z)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide.
What is the SMILES notation for N-[(Z)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
The canonical SMILES for N-[(Z)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide is CCN(CC)c1ccc(/C=N\NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1[N+](=O)[O-].
What is the InChIKey of N-[(Z)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
The InChIKey is NMSDGMAEBSIXFV-YVNNLAQVSA-N. The full InChI is InChI=1S/C20H24N8O5/c1-5-26(6-2)14-8-7-13(9-15(14)28(32)33)10-22-23-16(29)11-27-12-21-17-18(27)24(3)20(31)25(4)19(17)30/h7-10,12H,5-6,11H2,1-4H3,(H,23,29)/b22-10-.
What are the key properties of N-[(Z)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
N-[(Z)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide has a molecular weight of 456.46 g/mol, XLogP of 0.34, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide is sourced from PubChem (CID 6005882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).