(6S)-3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,6-dimethyl-6-pyridazin-4-yl-1,3-diazinane-2,4-dione

C24H18F2N4O2 — CID 118341699

IUPAC(6S)-3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,6-dimethyl-6-pyridazin-4-yl-1,3-diazinane-2,4-dione
SMILESCN1C(=O)N(c2c(F)cc(C#Cc3ccccc3)cc2F)C(=O)C[C@@]1(C)c1ccnnc1
InChIInChI=1S/C24H18F2N4O2/c1-24(18-10-11-27-28-15-18)14-21(31)30(23(32)29(24)2)22-19(25)12-17(13-20(22)26)9-8-16-6-4-3-5-7-16/h3-7,10-13,15H,14H2,1-2H3/t24-/m0/s1
InChIKeyYBTVFLCJIKQXJD-DEOSSOPVSA-N
MW432.43 g/mol
LogP3.86
Rot. Bonds2

About (6S)-3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,6-dimethyl-6-pyridazin-4-yl-1,3-diazinane-2,4-dione

(6S)-3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,6-dimethyl-6-pyridazin-4-yl-1,3-diazinane-2,4-dione (PubChem CID 118341699) has the molecular formula C24H18F2N4O2 and a molecular weight of 432.43 g/mol. Its IUPAC name is (6S)-3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,6-dimethyl-6-pyridazin-4-yl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name(6S)-3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,6-dimethyl-6-pyridazin-4-yl-1,3-diazinane-2,4-dione
PubChem CID118341699
Molecular FormulaC24H18F2N4O2
Molecular Weight432.43 g/mol
Exact Mass432.14
IUPAC Name(6S)-3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,6-dimethyl-6-pyridazin-4-yl-1,3-diazinane-2,4-dione
SMILESCN1C(=O)N(c2c(F)cc(C#Cc3ccccc3)cc2F)C(=O)C[C@@]1(C)c1ccnnc1
InChIInChI=1S/C24H18F2N4O2/c1-24(18-10-11-27-28-15-18)14-21(31)30(23(32)29(24)2)22-19(25)12-17(13-20(22)26)9-8-16-6-4-3-5-7-16/h3-7,10-13,15H,14H2,1-2H3/t24-/m0/s1
InChIKeyYBTVFLCJIKQXJD-DEOSSOPVSA-N
XLogP3.86
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,6-dimethyl-6-pyridazin-4-yl-1,3-diazinane-2,4-dione?
The IUPAC name of (6S)-3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,6-dimethyl-6-pyridazin-4-yl-1,3-diazinane-2,4-dione (CID 118341699) is (6S)-3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,6-dimethyl-6-pyridazin-4-yl-1,3-diazinane-2,4-dione.
What is the SMILES notation for (6S)-3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,6-dimethyl-6-pyridazin-4-yl-1,3-diazinane-2,4-dione?
The canonical SMILES for (6S)-3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,6-dimethyl-6-pyridazin-4-yl-1,3-diazinane-2,4-dione is CN1C(=O)N(c2c(F)cc(C#Cc3ccccc3)cc2F)C(=O)C[C@@]1(C)c1ccnnc1.
What is the InChIKey of (6S)-3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,6-dimethyl-6-pyridazin-4-yl-1,3-diazinane-2,4-dione?
The InChIKey is YBTVFLCJIKQXJD-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H18F2N4O2/c1-24(18-10-11-27-28-15-18)14-21(31)30(23(32)29(24)2)22-19(25)12-17(13-20(22)26)9-8-16-6-4-3-5-7-16/h3-7,10-13,15H,14H2,1-2H3/t24-/m0/s1.
What are the key properties of (6S)-3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,6-dimethyl-6-pyridazin-4-yl-1,3-diazinane-2,4-dione?
(6S)-3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,6-dimethyl-6-pyridazin-4-yl-1,3-diazinane-2,4-dione has a molecular weight of 432.43 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,6-dimethyl-6-pyridazin-4-yl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 118341699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).