1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

C18H17F3N4O2S — CID 54581425

IUPAC1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
SMILESCC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(N)c1
InChIInChI=1S/C18H17F3N4O2S/c1-17(2)15(26)25(12-3-5-13(6-4-12)28-18(19,20)21)16(27)24(17)10-11-7-8-23-14(22)9-11/h3-9H,10H2,1-2H3,(H2,22,23)
InChIKeySPKNFLLCBPBCIV-UHFFFAOYSA-N
MW410.42 g/mol
LogP4.02
Rot. Bonds4

About 1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione (PubChem CID 54581425) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
PubChem CID54581425
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC Name1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
SMILESCC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(N)c1
InChIInChI=1S/C18H17F3N4O2S/c1-17(2)15(26)25(12-3-5-13(6-4-12)28-18(19,20)21)16(27)24(17)10-11-7-8-23-14(22)9-11/h3-9H,10H2,1-2H3,(H2,22,23)
InChIKeySPKNFLLCBPBCIV-UHFFFAOYSA-N
XLogP4.02
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione (CID 54581425) is 1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione is CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(N)c1.
What is the InChIKey of 1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is SPKNFLLCBPBCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c1-17(2)15(26)25(12-3-5-13(6-4-12)28-18(19,20)21)16(27)24(17)10-11-7-8-23-14(22)9-11/h3-9H,10H2,1-2H3,(H2,22,23).
What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 410.42 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 54581425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).