7-[(Z)-3-chlorobut-2-enyl]-8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione

C17H18ClFN6O2 — CID 45043458

IUPAC7-[(Z)-3-chlorobut-2-enyl]-8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESC/C(Cl)=C/CN1C(N/N=C/c2ccc(F)cc2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C17H18ClFN6O2/c1-10(18)7-8-25-13-14(24(2)17(27)22-15(13)26)21-16(25)23-20-9-11-3-5-12(19)6-4-11/h3-7,9,13-14H,8H2,1-2H3,(H,21,23)(H,22,26,27)/b10-7-,20-9+
InChIKeyZRTLBMSULSIAHX-UPCWFAKJSA-N
MW392.82 g/mol
LogP1.44
Rot. Bonds4

About 7-[(Z)-3-chlorobut-2-enyl]-8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione

7-[(Z)-3-chlorobut-2-enyl]-8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 45043458) has the molecular formula C17H18ClFN6O2 and a molecular weight of 392.82 g/mol. Its IUPAC name is 7-[(Z)-3-chlorobut-2-enyl]-8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[(Z)-3-chlorobut-2-enyl]-8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID45043458
Molecular FormulaC17H18ClFN6O2
Molecular Weight392.82 g/mol
Exact Mass392.12
IUPAC Name7-[(Z)-3-chlorobut-2-enyl]-8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESC/C(Cl)=C/CN1C(N/N=C/c2ccc(F)cc2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C17H18ClFN6O2/c1-10(18)7-8-25-13-14(24(2)17(27)22-15(13)26)21-16(25)23-20-9-11-3-5-12(19)6-4-11/h3-7,9,13-14H,8H2,1-2H3,(H,21,23)(H,22,26,27)/b10-7-,20-9+
InChIKeyZRTLBMSULSIAHX-UPCWFAKJSA-N
XLogP1.44
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 51.44
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(Z)-3-chlorobut-2-enyl]-8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[(Z)-3-chlorobut-2-enyl]-8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione (CID 45043458) is 7-[(Z)-3-chlorobut-2-enyl]-8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[(Z)-3-chlorobut-2-enyl]-8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[(Z)-3-chlorobut-2-enyl]-8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione is C/C(Cl)=C/CN1C(N/N=C/c2ccc(F)cc2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 7-[(Z)-3-chlorobut-2-enyl]-8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is ZRTLBMSULSIAHX-UPCWFAKJSA-N. The full InChI is InChI=1S/C17H18ClFN6O2/c1-10(18)7-8-25-13-14(24(2)17(27)22-15(13)26)21-16(25)23-20-9-11-3-5-12(19)6-4-11/h3-7,9,13-14H,8H2,1-2H3,(H,21,23)(H,22,26,27)/b10-7-,20-9+.
What are the key properties of 7-[(Z)-3-chlorobut-2-enyl]-8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione?
7-[(Z)-3-chlorobut-2-enyl]-8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 392.82 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(Z)-3-chlorobut-2-enyl]-8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 45043458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).