3-(2,3-diamino-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C12H10F4N4O2 — CID 134107140

IUPAC3-(2,3-diamino-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2c(F)ccc(N)c2N)c1=O
InChIInChI=1S/C12H10F4N4O2/c1-19-7(12(14,15)16)4-8(21)20(11(19)22)10-5(13)2-3-6(17)9(10)18/h2-4H,17-18H2,1H3
InChIKeyQOHRGYCRLOLMHE-UHFFFAOYSA-N
MW318.23 g/mol
LogP0.86
Rot. Bonds1

About 3-(2,3-diamino-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-(2,3-diamino-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 134107140) has the molecular formula C12H10F4N4O2 and a molecular weight of 318.23 g/mol. Its IUPAC name is 3-(2,3-diamino-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2,3-diamino-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID134107140
Molecular FormulaC12H10F4N4O2
Molecular Weight318.23 g/mol
Exact Mass318.07
IUPAC Name3-(2,3-diamino-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2c(F)ccc(N)c2N)c1=O
InChIInChI=1S/C12H10F4N4O2/c1-19-7(12(14,15)16)4-8(21)20(11(19)22)10-5(13)2-3-6(17)9(10)18/h2-4H,17-18H2,1H3
InChIKeyQOHRGYCRLOLMHE-UHFFFAOYSA-N
XLogP0.86
TPSA96.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-4-chloro-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 86585906
3-(2-fluoro-5-hydroxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174383286
3-(4-bromo-2-fluoro-5-methylthiophen-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 70220600
3-(5-amino-2,4-dichlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18365916
N-[2-amino-6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3,3-dimethylbutanamide
CID 134102624
3-(7-bromo-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265534
3-amino-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 142226617
[5,7-difluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]methyl acetate
CID 19026903
3-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 56991091
3-(7-chloro-5-fluoro-2-methyl-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19026915
[2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] acetate
CID 70139778
3-[4-chloro-6-fluoro-2-(methoxymethyl)-1-benzofuran-7-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15477215

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-diamino-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(2,3-diamino-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 134107140) is 3-(2,3-diamino-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2,3-diamino-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(2,3-diamino-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2c(F)ccc(N)c2N)c1=O.
What is the InChIKey of 3-(2,3-diamino-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is QOHRGYCRLOLMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N4O2/c1-19-7(12(14,15)16)4-8(21)20(11(19)22)10-5(13)2-3-6(17)9(10)18/h2-4H,17-18H2,1H3.
What are the key properties of 3-(2,3-diamino-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(2,3-diamino-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 318.23 g/mol, XLogP of 0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-diamino-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 134107140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).