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

C14H11ClF3N5O4 — CID 20707580

IUPAC1-amino-3-(7-chloro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCON1C(=O)CNc2cc(Cl)c(-n3c(=O)cc(C(F)(F)F)n(N)c3=O)cc21
InChIInChI=1S/C14H11ClF3N5O4/c1-27-23-9-3-8(6(15)2-7(9)20-5-12(23)25)21-11(24)4-10(14(16,17)18)22(19)13(21)26/h2-4,20H,5,19H2,1H3
InChIKeyWFMFDBXFEXMUFY-UHFFFAOYSA-N
MW405.72 g/mol
LogP0.71
Rot. Bonds2

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

1-amino-3-(7-chloro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 20707580) has the molecular formula C14H11ClF3N5O4 and a molecular weight of 405.72 g/mol. Its IUPAC name is 1-amino-3-(7-chloro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-amino-3-(7-chloro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID20707580
Molecular FormulaC14H11ClF3N5O4
Molecular Weight405.72 g/mol
Exact Mass405.05
IUPAC Name1-amino-3-(7-chloro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCON1C(=O)CNc2cc(Cl)c(-n3c(=O)cc(C(F)(F)F)n(N)c3=O)cc21
InChIInChI=1S/C14H11ClF3N5O4/c1-27-23-9-3-8(6(15)2-7(9)20-5-12(23)25)21-11(24)4-10(14(16,17)18)22(19)13(21)26/h2-4,20H,5,19H2,1H3
InChIKeyWFMFDBXFEXMUFY-UHFFFAOYSA-N
XLogP0.71
TPSA111.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.72
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(7-chloro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-amino-3-(7-chloro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 20707580) is 1-amino-3-(7-chloro-4-methoxy-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-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-amino-3-(7-chloro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione is CON1C(=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-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is WFMFDBXFEXMUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N5O4/c1-27-23-9-3-8(6(15)2-7(9)20-5-12(23)25)21-11(24)4-10(14(16,17)18)22(19)13(21)26/h2-4,20H,5,19H2,1H3.
What are the key properties of 1-amino-3-(7-chloro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-amino-3-(7-chloro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 405.72 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(7-chloro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 20707580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).