5,5-dimethyl-1-[[2-(pyrimidin-5-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione

C22H19F3N6O4S — CID 24740189

IUPAC5,5-dimethyl-1-[[2-(pyrimidin-5-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
SMILESCC1(C)C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccnc(Nc2cncnc2)c1
InChIInChI=1S/C22H19F3N6O4S/c1-21(2)19(32)31(16-3-5-17(6-4-16)36(34,35)22(23,24)25)20(33)30(21)12-14-7-8-28-18(9-14)29-15-10-26-13-27-11-15/h3-11,13H,12H2,1-2H3,(H,28,29)
InChIKeyNMPRPXWIPIJWEL-UHFFFAOYSA-N
MW520.49 g/mol
LogP3.66
Rot. Bonds6

About 5,5-dimethyl-1-[[2-(pyrimidin-5-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione

5,5-dimethyl-1-[[2-(pyrimidin-5-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione (PubChem CID 24740189) has the molecular formula C22H19F3N6O4S and a molecular weight of 520.49 g/mol. Its IUPAC name is 5,5-dimethyl-1-[[2-(pyrimidin-5-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5,5-dimethyl-1-[[2-(pyrimidin-5-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
PubChem CID24740189
Molecular FormulaC22H19F3N6O4S
Molecular Weight520.49 g/mol
Exact Mass520.11
IUPAC Name5,5-dimethyl-1-[[2-(pyrimidin-5-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
SMILESCC1(C)C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccnc(Nc2cncnc2)c1
InChIInChI=1S/C22H19F3N6O4S/c1-21(2)19(32)31(16-3-5-17(6-4-16)36(34,35)22(23,24)25)20(33)30(21)12-14-7-8-28-18(9-14)29-15-10-26-13-27-11-15/h3-11,13H,12H2,1-2H3,(H,28,29)
InChIKeyNMPRPXWIPIJWEL-UHFFFAOYSA-N
XLogP3.66
TPSA125.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-[[2-(pyrimidin-5-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 5,5-dimethyl-1-[[2-(pyrimidin-5-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione (CID 24740189) is 5,5-dimethyl-1-[[2-(pyrimidin-5-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5,5-dimethyl-1-[[2-(pyrimidin-5-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 5,5-dimethyl-1-[[2-(pyrimidin-5-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione is CC1(C)C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccnc(Nc2cncnc2)c1.
What is the InChIKey of 5,5-dimethyl-1-[[2-(pyrimidin-5-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is NMPRPXWIPIJWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O4S/c1-21(2)19(32)31(16-3-5-17(6-4-16)36(34,35)22(23,24)25)20(33)30(21)12-14-7-8-28-18(9-14)29-15-10-26-13-27-11-15/h3-11,13H,12H2,1-2H3,(H,28,29).
What are the key properties of 5,5-dimethyl-1-[[2-(pyrimidin-5-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione?
5,5-dimethyl-1-[[2-(pyrimidin-5-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 520.49 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-[[2-(pyrimidin-5-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 24740189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).