8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione

C14H20N6O2 — CID 5405473

IUPAC8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
SMILESC=C(C)Cn1c(N/N=C(\C)CC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H20N6O2/c1-6-9(4)17-18-13-15-11-10(20(13)7-8(2)3)12(21)16-14(22)19(11)5/h2,6-7H2,1,3-5H3,(H,15,18)(H,16,21,22)/b17-9+
InChIKeyPIAGZCXEBJRDPT-RQZCQDPDSA-N
MW304.35 g/mol
LogP1.20
Rot. Bonds5

About 8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione

8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione (PubChem CID 5405473) has the molecular formula C14H20N6O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
PubChem CID5405473
Molecular FormulaC14H20N6O2
Molecular Weight304.35 g/mol
Exact Mass304.16
IUPAC Name8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
SMILESC=C(C)Cn1c(N/N=C(\C)CC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H20N6O2/c1-6-9(4)17-18-13-15-11-10(20(13)7-8(2)3)12(21)16-14(22)19(11)5/h2,6-7H2,1,3-5H3,(H,15,18)(H,16,21,22)/b17-9+
InChIKeyPIAGZCXEBJRDPT-RQZCQDPDSA-N
XLogP1.20
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione with MolForge

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Related Compounds

8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 6024992
8-(2-butan-2-ylidenehydrazinyl)-7-hexadecyl-3-methylpurine-2,6-dione
CID 4162072
8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 5440226
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 3275135
8-[2-[4-(2-chlorophenyl)but-3-en-2-ylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 1124898
8-amino-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 776805
3-methyl-7-(2-methylprop-2-enyl)-8-methylsulfanylpurine-2,6-dione
CID 776774
3-methyl-7-(2-methylprop-2-enyl)-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione
CID 776792
7-butyl-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136862659
8-[(2Z)-2-hexan-2-ylidenehydrazinyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
CID 6293536
8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 3103587
8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 3107482

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The IUPAC name of 8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione (CID 5405473) is 8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione.
What is the SMILES notation for 8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The canonical SMILES for 8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione is C=C(C)Cn1c(N/N=C(\C)CC)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The InChIKey is PIAGZCXEBJRDPT-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H20N6O2/c1-6-9(4)17-18-13-15-11-10(20(13)7-8(2)3)12(21)16-14(22)19(11)5/h2,6-7H2,1,3-5H3,(H,15,18)(H,16,21,22)/b17-9+.
What are the key properties of 8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione has a molecular weight of 304.35 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione is sourced from PubChem (CID 5405473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).