2-[1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-4-yl]-2-oxoacetaldehyde

C20H21F3N4O2S — CID 174503695

IUPAC2-[1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-4-yl]-2-oxoacetaldehyde
SMILESCC1(C)C(C(=O)C=O)N(c2ccc(SC(F)(F)F)cc2)CN1Cc1ccnc(N)c1
InChIInChI=1S/C20H21F3N4O2S/c1-19(2)18(16(29)11-28)27(12-26(19)10-13-7-8-25-17(24)9-13)14-3-5-15(6-4-14)30-20(21,22)23/h3-9,11,18H,10,12H2,1-2H3,(H2,24,25)
InChIKeyXVZFIHHEZCFESX-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.47
Rot. Bonds6

About 2-[1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-4-yl]-2-oxoacetaldehyde

2-[1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-4-yl]-2-oxoacetaldehyde (PubChem CID 174503695) has the molecular formula C20H21F3N4O2S and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-4-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-4-yl]-2-oxoacetaldehyde
PubChem CID174503695
Molecular FormulaC20H21F3N4O2S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC Name2-[1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-4-yl]-2-oxoacetaldehyde
SMILESCC1(C)C(C(=O)C=O)N(c2ccc(SC(F)(F)F)cc2)CN1Cc1ccnc(N)c1
InChIInChI=1S/C20H21F3N4O2S/c1-19(2)18(16(29)11-28)27(12-26(19)10-13-7-8-25-17(24)9-13)14-3-5-15(6-4-14)30-20(21,22)23/h3-9,11,18H,10,12H2,1-2H3,(H2,24,25)
InChIKeyXVZFIHHEZCFESX-UHFFFAOYSA-N
XLogP3.47
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-4-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-4-yl]-2-oxoacetaldehyde (CID 174503695) is 2-[1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-4-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-4-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-4-yl]-2-oxoacetaldehyde is CC1(C)C(C(=O)C=O)N(c2ccc(SC(F)(F)F)cc2)CN1Cc1ccnc(N)c1.
What is the InChIKey of 2-[1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-4-yl]-2-oxoacetaldehyde?
The InChIKey is XVZFIHHEZCFESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2S/c1-19(2)18(16(29)11-28)27(12-26(19)10-13-7-8-25-17(24)9-13)14-3-5-15(6-4-14)30-20(21,22)23/h3-9,11,18H,10,12H2,1-2H3,(H2,24,25).
What are the key properties of 2-[1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-4-yl]-2-oxoacetaldehyde?
2-[1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-4-yl]-2-oxoacetaldehyde has a molecular weight of 438.48 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-4-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174503695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).