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

C14H10ClF3N4O5 — CID 20707577

IUPAC1-amino-3-(7-chloro-4-methoxy-3-oxo-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCON1C(=O)COc2cc(Cl)c(-n3c(=O)cc(C(F)(F)F)n(N)c3=O)cc21
InChIInChI=1S/C14H10ClF3N4O5/c1-26-22-8-3-7(6(15)2-9(8)27-5-12(22)24)20-11(23)4-10(14(16,17)18)21(19)13(20)25/h2-4H,5,19H2,1H3
InChIKeyOEJCDYMFAUNJBO-UHFFFAOYSA-N
MW406.70 g/mol
LogP0.67
Rot. Bonds2

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

1-amino-3-(7-chloro-4-methoxy-3-oxo-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 20707577) has the molecular formula C14H10ClF3N4O5 and a molecular weight of 406.70 g/mol. Its IUPAC name is 1-amino-3-(7-chloro-4-methoxy-3-oxo-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-amino-3-(7-chloro-4-methoxy-3-oxo-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID20707577
Molecular FormulaC14H10ClF3N4O5
Molecular Weight406.70 g/mol
Exact Mass406.03
IUPAC Name1-amino-3-(7-chloro-4-methoxy-3-oxo-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCON1C(=O)COc2cc(Cl)c(-n3c(=O)cc(C(F)(F)F)n(N)c3=O)cc21
InChIInChI=1S/C14H10ClF3N4O5/c1-26-22-8-3-7(6(15)2-9(8)27-5-12(22)24)20-11(23)4-10(14(16,17)18)21(19)13(20)25/h2-4H,5,19H2,1H3
InChIKeyOEJCDYMFAUNJBO-UHFFFAOYSA-N
XLogP0.67
TPSA108.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.70
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-amino-3-(4-methoxy-3-oxo-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20707576
1-amino-3-(7-fluoro-4-methoxy-3-oxo-1,4-benzoxazin-6-yl)-6-methylpyrimidine-2,4-dione
CID 20707584
1-amino-3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19023220
3-(7-chloro-4-methoxy-3-oxo-1,2-dihydroquinoxalin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20707595
3-(5-amino-2,4-dichlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18365916
1-amino-3-[4-chloro-2-fluoro-5-[[3,5,6-trichloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 12056483
3-(4-amino-3-oxo-1,4-benzoxazin-6-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 162547594
4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzenecarbothioamide
CID 59900054
1-amino-3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134106181
4-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenoxy]-2,3,5,6-tetrafluorobenzonitrile
CID 18402980
1-amino-3-[4-chloro-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 12056477
3-(7-chloro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione
CID 19745828

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(7-chloro-4-methoxy-3-oxo-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-amino-3-(7-chloro-4-methoxy-3-oxo-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 20707577) is 1-amino-3-(7-chloro-4-methoxy-3-oxo-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-amino-3-(7-chloro-4-methoxy-3-oxo-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-amino-3-(7-chloro-4-methoxy-3-oxo-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione is CON1C(=O)COc2cc(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-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is OEJCDYMFAUNJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N4O5/c1-26-22-8-3-7(6(15)2-9(8)27-5-12(22)24)20-11(23)4-10(14(16,17)18)21(19)13(20)25/h2-4H,5,19H2,1H3.
What are the key properties of 1-amino-3-(7-chloro-4-methoxy-3-oxo-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-amino-3-(7-chloro-4-methoxy-3-oxo-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 406.70 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 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-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 20707577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).