1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-diazinan-2-one

C24H27FN6O — CID 143051292

IUPAC1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-diazinan-2-one
SMILESCc1ccc(/C=N/N2CCCN(c3ccc(-n4ccnc4CN(C)C)cc3F)C2=O)cc1
InChIInChI=1S/C24H27FN6O/c1-18-5-7-19(8-6-18)16-27-31-13-4-12-30(24(31)32)22-10-9-20(15-21(22)25)29-14-11-26-23(29)17-28(2)3/h5-11,14-16H,4,12-13,17H2,1-3H3/b27-16+
InChIKeyDLOVHOLKVPHFOK-JVWAILMASA-N
MW434.52 g/mol
LogP4.05
Rot. Bonds6

About 1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-diazinan-2-one

1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-diazinan-2-one (PubChem CID 143051292) has the molecular formula C24H27FN6O and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-diazinan-2-one
PubChem CID143051292
Molecular FormulaC24H27FN6O
Molecular Weight434.52 g/mol
Exact Mass434.22
IUPAC Name1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-diazinan-2-one
SMILESCc1ccc(/C=N/N2CCCN(c3ccc(-n4ccnc4CN(C)C)cc3F)C2=O)cc1
InChIInChI=1S/C24H27FN6O/c1-18-5-7-19(8-6-18)16-27-31-13-4-12-30(24(31)32)22-10-9-20(15-21(22)25)29-14-11-26-23(29)17-28(2)3/h5-11,14-16H,4,12-13,17H2,1-3H3/b27-16+
InChIKeyDLOVHOLKVPHFOK-JVWAILMASA-N
XLogP4.05
TPSA56.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-diazinan-2-one?
The IUPAC name of 1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-diazinan-2-one (CID 143051292) is 1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-diazinan-2-one?
The canonical SMILES for 1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-diazinan-2-one is Cc1ccc(/C=N/N2CCCN(c3ccc(-n4ccnc4CN(C)C)cc3F)C2=O)cc1.
What is the InChIKey of 1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-diazinan-2-one?
The InChIKey is DLOVHOLKVPHFOK-JVWAILMASA-N. The full InChI is InChI=1S/C24H27FN6O/c1-18-5-7-19(8-6-18)16-27-31-13-4-12-30(24(31)32)22-10-9-20(15-21(22)25)29-14-11-26-23(29)17-28(2)3/h5-11,14-16H,4,12-13,17H2,1-3H3/b27-16+.
What are the key properties of 1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-diazinan-2-one?
1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-diazinan-2-one has a molecular weight of 434.52 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-[(E)-(4-methylphenyl)methylideneamino]-1,3-diazinan-2-one is sourced from PubChem (CID 143051292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).