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

C14H12ClF3N6O3 — CID 20707581

IUPAC1-amino-3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCNN1C(=O)CNc2cc(Cl)c(-n3c(=O)cc(C(F)(F)F)n(N)c3=O)cc21
InChIInChI=1S/C14H12ClF3N6O3/c1-20-24-9-3-8(6(15)2-7(9)21-5-12(24)26)22-11(25)4-10(14(16,17)18)23(19)13(22)27/h2-4,20-21H,5,19H2,1H3
InChIKeyOYGOLDBJAOIHBD-UHFFFAOYSA-N
MW404.74 g/mol
LogP0.28
Rot. Bonds2

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

1-amino-3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 20707581) has the molecular formula C14H12ClF3N6O3 and a molecular weight of 404.74 g/mol. Its IUPAC name is 1-amino-3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-amino-3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID20707581
Molecular FormulaC14H12ClF3N6O3
Molecular Weight404.74 g/mol
Exact Mass404.06
IUPAC Name1-amino-3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCNN1C(=O)CNc2cc(Cl)c(-n3c(=O)cc(C(F)(F)F)n(N)c3=O)cc21
InChIInChI=1S/C14H12ClF3N6O3/c1-20-24-9-3-8(6(15)2-7(9)21-5-12(24)26)22-11(25)4-10(14(16,17)18)23(19)13(22)27/h2-4,20-21H,5,19H2,1H3
InChIKeyOYGOLDBJAOIHBD-UHFFFAOYSA-N
XLogP0.28
TPSA114.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.74
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-amino-3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 20707581) is 1-amino-3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-amino-3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-amino-3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione is CNN1C(=O)CNc2cc(Cl)c(-n3c(=O)cc(C(F)(F)F)n(N)c3=O)cc21.
What is the InChIKey of 1-amino-3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is OYGOLDBJAOIHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N6O3/c1-20-24-9-3-8(6(15)2-7(9)21-5-12(24)26)22-11(25)4-10(14(16,17)18)23(19)13(22)27/h2-4,20-21H,5,19H2,1H3.
What are the key properties of 1-amino-3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-amino-3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 404.74 g/mol, XLogP of 0.28, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 20707581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).