7-ethyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C18H23N6O3+ — CID 167999744

IUPAC7-ethyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCC[N+]1=C(N/N=C(\C)c2ccc(OC)cc2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H22N6O3/c1-6-24-14-15(22(3)18(26)23(4)16(14)25)19-17(24)21-20-11(2)12-7-9-13(27-5)10-8-12/h7-10,14H,6H2,1-5H3/p+1/b20-11+
InChIKeyFOJZBRINTGYUDF-RGVLZGJSSA-O
MW371.42 g/mol
LogP0.70
Rot. Bonds4

About 7-ethyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-ethyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 167999744) has the molecular formula C18H23N6O3+ and a molecular weight of 371.42 g/mol. Its IUPAC name is 7-ethyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-ethyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID167999744
Molecular FormulaC18H23N6O3+
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC Name7-ethyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCC[N+]1=C(N/N=C(\C)c2ccc(OC)cc2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H22N6O3/c1-6-24-14-15(22(3)18(26)23(4)16(14)25)19-17(24)21-20-11(2)12-7-9-13(27-5)10-8-12/h7-10,14H,6H2,1-5H3/p+1/b20-11+
InChIKeyFOJZBRINTGYUDF-RGVLZGJSSA-O
XLogP0.70
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-8-[(2E)-2-(1-phenylethylidene)hydrazinyl]-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 167997561
8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 156589696
methyl 2-[[7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate
CID 73453220
7-(2-methoxyethyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78203388
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-phenacyl-5H-purin-7-ium-2,6-dione
CID 74730914
7-ethyl-8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3765780
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione
CID 78208112
4-methoxy-N-[(E)-1-[4-[4-[(E)-N-(4-methoxyanilino)-C-methylcarbonimidoyl]phenyl]phenyl]ethylideneamino]aniline
CID 146304253
8-(butan-2-ylamino)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 78204419
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 78204650
N-ethyl-2-[8-(ethylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
CID 74776569
5-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 2791370

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-ethyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 167999744) is 7-ethyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-ethyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-ethyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CC[N+]1=C(N/N=C(\C)c2ccc(OC)cc2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-ethyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is FOJZBRINTGYUDF-RGVLZGJSSA-O. The full InChI is InChI=1S/C18H22N6O3/c1-6-24-14-15(22(3)18(26)23(4)16(14)25)19-17(24)21-20-11(2)12-7-9-13(27-5)10-8-12/h7-10,14H,6H2,1-5H3/p+1/b20-11+.
What are the key properties of 7-ethyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-ethyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 371.42 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 167999744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).