5,6-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-2,4-dione

C9H11F3N2O3 — CID 171814127

IUPAC5,6-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-2,4-dione
SMILESCc1c(C)n(CC(O)C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C9H11F3N2O3/c1-4-5(2)14(8(17)13-7(4)16)3-6(15)9(10,11)12/h6,15H,3H2,1-2H3,(H,13,16,17)
InChIKeyKZISOHWKDPYVFT-UHFFFAOYSA-N
MW252.19 g/mol
LogP0.08
Rot. Bonds2

About 5,6-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-2,4-dione

5,6-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-2,4-dione (PubChem CID 171814127) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is 5,6-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5,6-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-2,4-dione
PubChem CID171814127
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name5,6-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-2,4-dione
SMILESCc1c(C)n(CC(O)C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C9H11F3N2O3/c1-4-5(2)14(8(17)13-7(4)16)3-6(15)9(10,11)12/h6,15H,3H2,1-2H3,(H,13,16,17)
InChIKeyKZISOHWKDPYVFT-UHFFFAOYSA-N
XLogP0.08
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-Hydroxyethyl)-6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 252221
1,3-Dimethyl-6-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]pyrimidine-2,4-dione
CID 105645007
6-[[(3,3-Difluoro-2-hydroxypropyl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 114093487
3-(2-hydroxyethyl)-5,6-dimethyl-1H-pyrimidine-2,4-dione
CID 151883746
1-(2-Hydroxyethyl)-3,5,6-trimethylpyrimidine-2,4-dione
CID 169129164

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-2,4-dione?
The IUPAC name of 5,6-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-2,4-dione (CID 171814127) is 5,6-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5,6-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-2,4-dione?
The canonical SMILES for 5,6-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-2,4-dione is Cc1c(C)n(CC(O)C(F)(F)F)c(=O)[nH]c1=O.
What is the InChIKey of 5,6-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-2,4-dione?
The InChIKey is KZISOHWKDPYVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c1-4-5(2)14(8(17)13-7(4)16)3-6(15)9(10,11)12/h6,15H,3H2,1-2H3,(H,13,16,17).
What are the key properties of 5,6-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-2,4-dione?
5,6-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-2,4-dione has a molecular weight of 252.19 g/mol, XLogP of 0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 171814127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).