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

C15H13ClF3N5O3 — CID 20707596

IUPAC3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCNN1C(=O)CNc2cc(Cl)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C15H13ClF3N5O3/c1-20-24-10-4-9(7(16)3-8(10)21-6-13(24)26)23-12(25)5-11(15(17,18)19)22(2)14(23)27/h3-5,20-21H,6H2,1-2H3
InChIKeyNMFJWCMPRLCMFI-UHFFFAOYSA-N
MW403.75 g/mol
LogP1.10
Rot. Bonds2

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

3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 20707596) has the molecular formula C15H13ClF3N5O3 and a molecular weight of 403.75 g/mol. Its IUPAC name is 3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID20707596
Molecular FormulaC15H13ClF3N5O3
Molecular Weight403.75 g/mol
Exact Mass403.07
IUPAC Name3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCNN1C(=O)CNc2cc(Cl)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C15H13ClF3N5O3/c1-20-24-10-4-9(7(16)3-8(10)21-6-13(24)26)23-12(25)5-11(15(17,18)19)22(2)14(23)27/h3-5,20-21H,6H2,1-2H3
InChIKeyNMFJWCMPRLCMFI-UHFFFAOYSA-N
XLogP1.10
TPSA88.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.75
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 20707596) is 3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CNN1C(=O)CNc2cc(Cl)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21.
What is the InChIKey of 3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is NMFJWCMPRLCMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N5O3/c1-20-24-10-4-9(7(16)3-8(10)21-6-13(24)26)23-12(25)5-11(15(17,18)19)22(2)14(23)27/h3-5,20-21H,6H2,1-2H3.
What are the key properties of 3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 403.75 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 20707596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).