7-ethyl-1,3-dimethyl-8-[2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione

C16H17N7O4 — CID 1418199

IUPAC7-ethyl-1,3-dimethyl-8-[2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
SMILESCCn1c(NN=Cc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H17N7O4/c1-4-22-12-13(20(2)16(25)21(3)14(12)24)18-15(22)19-17-9-10-5-7-11(8-6-10)23(26)27/h5-9H,4H2,1-3H3,(H,18,19)
InChIKeyDIIQFMSZTIECHO-UHFFFAOYSA-N
MW371.36 g/mol
LogP0.81
Rot. Bonds5

About 7-ethyl-1,3-dimethyl-8-[2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione

7-ethyl-1,3-dimethyl-8-[2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione (PubChem CID 1418199) has the molecular formula C16H17N7O4 and a molecular weight of 371.36 g/mol. Its IUPAC name is 7-ethyl-1,3-dimethyl-8-[2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-1,3-dimethyl-8-[2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
PubChem CID1418199
Molecular FormulaC16H17N7O4
Molecular Weight371.36 g/mol
Exact Mass371.13
IUPAC Name7-ethyl-1,3-dimethyl-8-[2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
SMILESCCn1c(NN=Cc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H17N7O4/c1-4-22-12-13(20(2)16(25)21(3)14(12)24)18-15(22)19-17-9-10-5-7-11(8-6-10)23(26)27/h5-9H,4H2,1-3H3,(H,18,19)
InChIKeyDIIQFMSZTIECHO-UHFFFAOYSA-N
XLogP0.81
TPSA129.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 50.81
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

8-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 6016325
7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 92912363
8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione
CID 135650576
7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3807859
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 3577710
7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3778925
7-benzyl-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136714361
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 3727636
3-butyl-2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]quinazolin-4-one
CID 23625767
7-[(Z)-3-chlorobut-2-enyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 6854938
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 3600648
7-[(4-chlorophenyl)methyl]-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 171133723

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1,3-dimethyl-8-[2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione?
The IUPAC name of 7-ethyl-1,3-dimethyl-8-[2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione (CID 1418199) is 7-ethyl-1,3-dimethyl-8-[2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione.
What is the SMILES notation for 7-ethyl-1,3-dimethyl-8-[2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione?
The canonical SMILES for 7-ethyl-1,3-dimethyl-8-[2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione is CCn1c(NN=Cc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-ethyl-1,3-dimethyl-8-[2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione?
The InChIKey is DIIQFMSZTIECHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O4/c1-4-22-12-13(20(2)16(25)21(3)14(12)24)18-15(22)19-17-9-10-5-7-11(8-6-10)23(26)27/h5-9H,4H2,1-3H3,(H,18,19).
What are the key properties of 7-ethyl-1,3-dimethyl-8-[2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione?
7-ethyl-1,3-dimethyl-8-[2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione has a molecular weight of 371.36 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1,3-dimethyl-8-[2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione is sourced from PubChem (CID 1418199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).