3-butyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazolidine-2,4-dione

C12H14F3N5O2 — CID 75490115

IUPAC3-butyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazolidine-2,4-dione
SMILESCCCCN1C(=O)NC(Nc2ncccn2)(C(F)(F)F)C1=O
InChIInChI=1S/C12H14F3N5O2/c1-2-3-7-20-8(21)11(12(13,14)15,19-10(20)22)18-9-16-5-4-6-17-9/h4-6H,2-3,7H2,1H3,(H,19,22)(H,16,17,18)
InChIKeyAQQWHLFTCNUXIW-UHFFFAOYSA-N
MW317.27 g/mol
LogP1.50
Rot. Bonds5

About 3-butyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazolidine-2,4-dione

3-butyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazolidine-2,4-dione (PubChem CID 75490115) has the molecular formula C12H14F3N5O2 and a molecular weight of 317.27 g/mol. Its IUPAC name is 3-butyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-butyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazolidine-2,4-dione
PubChem CID75490115
Molecular FormulaC12H14F3N5O2
Molecular Weight317.27 g/mol
Exact Mass317.11
IUPAC Name3-butyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazolidine-2,4-dione
SMILESCCCCN1C(=O)NC(Nc2ncccn2)(C(F)(F)F)C1=O
InChIInChI=1S/C12H14F3N5O2/c1-2-3-7-20-8(21)11(12(13,14)15,19-10(20)22)18-9-16-5-4-6-17-9/h4-6H,2-3,7H2,1H3,(H,19,22)(H,16,17,18)
InChIKeyAQQWHLFTCNUXIW-UHFFFAOYSA-N
XLogP1.50
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 51.50
H-Bond Donors ≤ 52
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 3-butyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazolidine-2,4-dione?
The IUPAC name of 3-butyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazolidine-2,4-dione (CID 75490115) is 3-butyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-butyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-butyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazolidine-2,4-dione is CCCCN1C(=O)NC(Nc2ncccn2)(C(F)(F)F)C1=O.
What is the InChIKey of 3-butyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazolidine-2,4-dione?
The InChIKey is AQQWHLFTCNUXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O2/c1-2-3-7-20-8(21)11(12(13,14)15,19-10(20)22)18-9-16-5-4-6-17-9/h4-6H,2-3,7H2,1H3,(H,19,22)(H,16,17,18).
What are the key properties of 3-butyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazolidine-2,4-dione?
3-butyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazolidine-2,4-dione has a molecular weight of 317.27 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 75490115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).