3-[7-fluoro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C14H11F4N5O3 — CID 20707600

IUPAC3-[7-fluoro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCNN1C(=O)CNc2cc(F)c(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)cc21
InChIInChI=1S/C14H11F4N5O3/c1-19-23-9-3-8(6(15)2-7(9)20-5-12(23)25)22-11(24)4-10(14(16,17)18)21-13(22)26/h2-4,19-20H,5H2,1H3,(H,21,26)
InChIKeyCZLHZWMSAVENSS-UHFFFAOYSA-N
MW373.27 g/mol
LogP0.58
Rot. Bonds2

About 3-[7-fluoro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-[7-fluoro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 20707600) has the molecular formula C14H11F4N5O3 and a molecular weight of 373.27 g/mol. Its IUPAC name is 3-[7-fluoro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[7-fluoro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID20707600
Molecular FormulaC14H11F4N5O3
Molecular Weight373.27 g/mol
Exact Mass373.08
IUPAC Name3-[7-fluoro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCNN1C(=O)CNc2cc(F)c(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)cc21
InChIInChI=1S/C14H11F4N5O3/c1-19-23-9-3-8(6(15)2-7(9)20-5-12(23)25)22-11(24)4-10(14(16,17)18)21-13(22)26/h2-4,19-20H,5H2,1H3,(H,21,26)
InChIKeyCZLHZWMSAVENSS-UHFFFAOYSA-N
XLogP0.58
TPSA99.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[7-fluoro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[7-fluoro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 20707600) is 3-[7-fluoro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[7-fluoro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[7-fluoro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is CNN1C(=O)CNc2cc(F)c(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)cc21.
What is the InChIKey of 3-[7-fluoro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is CZLHZWMSAVENSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4N5O3/c1-19-23-9-3-8(6(15)2-7(9)20-5-12(23)25)22-11(24)4-10(14(16,17)18)21-13(22)26/h2-4,19-20H,5H2,1H3,(H,21,26).
What are the key properties of 3-[7-fluoro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-[7-fluoro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 373.27 g/mol, XLogP of 0.58, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-fluoro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 20707600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).