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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Related Compounds

1-{2-[2-(Pyrimidin-2-ylamino)-ethylamino]-acetyl}-pyrrolidine-2-carbonitrile
CID 11747757
US9669031, 69 8-fluoro-3,3-dimethyl-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione (Cpd. No. 69)
CID 118599128
2,2,2-Trifluoro-1-(4-(pyrimidin-2-yl)piperazin-1-yl)ethan-1-one
CID 753091
US9669031, 14 3-methyl-6-(pyrimidin-4-ylamino)-3-(trifluoromethyl)-2,3-dihydroimidazo[1,5-a]pyridine-1,5-dione (Cpd. No. 14)
CID 118598584
US9669031, 7 3-methyl-6-(pyrimidin-4-ylamino)-3-(2,2,2-trifluoroethyl)-2,3-dihydroimidazo[1,5-a]pyridine-1,5-dione (Cpd. No. 7)
CID 118598991
(2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxamide
CID 118753278
N-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide;2,2,2-trifluoroacetic acid
CID 155549318
1-Methyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2840576
2-(4-Pyrimidin-2-ylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 1439360
1-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]pyrrolidine-2,5-dione
CID 2641575
1-(2-methylpropyl)-5-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 51081162
N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-1-carboxamide
CID 51084904

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).