7-[(4-chlorophenyl)methyl]-8-[(2E)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione

C21H20ClN6O3+ — CID 110210854

IUPAC7-[(4-chlorophenyl)methyl]-8-[(2E)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione
SMILESCN1C(=O)C2C(=[N+]=C(N/N=C/c3cccc(O)c3)N2Cc2ccc(Cl)cc2)N(C)C1=O
InChIInChI=1S/C21H19ClN6O3/c1-26-18-17(19(30)27(2)21(26)31)28(12-13-6-8-15(22)9-7-13)20(24-18)25-23-11-14-4-3-5-16(29)10-14/h3-11,17,29H,12H2,1-2H3/p+1/b23-11+
InChIKeyKNWCCTHGGCSIDG-FOKLQQMPSA-O
MW439.88 g/mol
LogP1.20
Rot. Bonds4

About 7-[(4-chlorophenyl)methyl]-8-[(2E)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione

7-[(4-chlorophenyl)methyl]-8-[(2E)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione (PubChem CID 110210854) has the molecular formula C21H20ClN6O3+ and a molecular weight of 439.88 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[(2E)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-[(2E)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione
PubChem CID110210854
Molecular FormulaC21H20ClN6O3+
Molecular Weight439.88 g/mol
Exact Mass439.13
IUPAC Name7-[(4-chlorophenyl)methyl]-8-[(2E)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione
SMILESCN1C(=O)C2C(=[N+]=C(N/N=C/c3cccc(O)c3)N2Cc2ccc(Cl)cc2)N(C)C1=O
InChIInChI=1S/C21H19ClN6O3/c1-26-18-17(19(30)27(2)21(26)31)28(12-13-6-8-15(22)9-7-13)20(24-18)25-23-11-14-4-3-5-16(29)10-14/h3-11,17,29H,12H2,1-2H3/p+1/b23-11+
InChIKeyKNWCCTHGGCSIDG-FOKLQQMPSA-O
XLogP1.20
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 51.20
H-Bond Donors ≤ 52
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_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[(2E)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[(2E)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione (CID 110210854) is 7-[(4-chlorophenyl)methyl]-8-[(2E)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[(2E)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[(2E)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione is CN1C(=O)C2C(=[N+]=C(N/N=C/c3cccc(O)c3)N2Cc2ccc(Cl)cc2)N(C)C1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[(2E)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione?
The InChIKey is KNWCCTHGGCSIDG-FOKLQQMPSA-O. The full InChI is InChI=1S/C21H19ClN6O3/c1-26-18-17(19(30)27(2)21(26)31)28(12-13-6-8-15(22)9-7-13)20(24-18)25-23-11-14-4-3-5-16(29)10-14/h3-11,17,29H,12H2,1-2H3/p+1/b23-11+.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[(2E)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-[(2E)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione has a molecular weight of 439.88 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-[(2E)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione is sourced from PubChem (CID 110210854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).