1-amino-3-[4-chloro-2-fluoro-5-[(3-methyl-4-nitro-1,2-thiazol-5-yl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione

C15H8ClF4N5O5S — CID 18403020

IUPAC1-amino-3-[4-chloro-2-fluoro-5-[(3-methyl-4-nitro-1,2-thiazol-5-yl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCc1nsc(Oc2cc(-n3c(=O)cc(C(F)(F)F)n(N)c3=O)c(F)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C15H8ClF4N5O5S/c1-5-12(25(28)29)13(31-22-5)30-9-3-8(7(17)2-6(9)16)23-11(26)4-10(15(18,19)20)24(21)14(23)27/h2-4H,21H2,1H3
InChIKeyIELQGBGFUDCCMM-UHFFFAOYSA-N
MW481.77 g/mol
LogP2.99
Rot. Bonds4

About 1-amino-3-[4-chloro-2-fluoro-5-[(3-methyl-4-nitro-1,2-thiazol-5-yl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione

1-amino-3-[4-chloro-2-fluoro-5-[(3-methyl-4-nitro-1,2-thiazol-5-yl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 18403020) has the molecular formula C15H8ClF4N5O5S and a molecular weight of 481.77 g/mol. Its IUPAC name is 1-amino-3-[4-chloro-2-fluoro-5-[(3-methyl-4-nitro-1,2-thiazol-5-yl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-amino-3-[4-chloro-2-fluoro-5-[(3-methyl-4-nitro-1,2-thiazol-5-yl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID18403020
Molecular FormulaC15H8ClF4N5O5S
Molecular Weight481.77 g/mol
Exact Mass480.99
IUPAC Name1-amino-3-[4-chloro-2-fluoro-5-[(3-methyl-4-nitro-1,2-thiazol-5-yl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCc1nsc(Oc2cc(-n3c(=O)cc(C(F)(F)F)n(N)c3=O)c(F)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C15H8ClF4N5O5S/c1-5-12(25(28)29)13(31-22-5)30-9-3-8(7(17)2-6(9)16)23-11(26)4-10(15(18,19)20)24(21)14(23)27/h2-4H,21H2,1H3
InChIKeyIELQGBGFUDCCMM-UHFFFAOYSA-N
XLogP2.99
TPSA135.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.77
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 12054393
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
1-amino-3-[4-chloro-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 12056477
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-[(3-ethylsulfonyl-2-pyridinyl)oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15484197
ethyl N-[[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methoxy]carbamate
CID 18788059
4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzenecarbothioamide
CID 59900054
3-(4-chloro-2-fluoro-5-phenoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethane
CID 90890748
methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate
CID 22982526
3-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 56991091
(2S)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid
CID 171471617
(2R)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid
CID 171471613

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-chloro-2-fluoro-5-[(3-methyl-4-nitro-1,2-thiazol-5-yl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-amino-3-[4-chloro-2-fluoro-5-[(3-methyl-4-nitro-1,2-thiazol-5-yl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 18403020) is 1-amino-3-[4-chloro-2-fluoro-5-[(3-methyl-4-nitro-1,2-thiazol-5-yl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-amino-3-[4-chloro-2-fluoro-5-[(3-methyl-4-nitro-1,2-thiazol-5-yl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-amino-3-[4-chloro-2-fluoro-5-[(3-methyl-4-nitro-1,2-thiazol-5-yl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione is Cc1nsc(Oc2cc(-n3c(=O)cc(C(F)(F)F)n(N)c3=O)c(F)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 1-amino-3-[4-chloro-2-fluoro-5-[(3-methyl-4-nitro-1,2-thiazol-5-yl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is IELQGBGFUDCCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF4N5O5S/c1-5-12(25(28)29)13(31-22-5)30-9-3-8(7(17)2-6(9)16)23-11(26)4-10(15(18,19)20)24(21)14(23)27/h2-4H,21H2,1H3.
What are the key properties of 1-amino-3-[4-chloro-2-fluoro-5-[(3-methyl-4-nitro-1,2-thiazol-5-yl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-amino-3-[4-chloro-2-fluoro-5-[(3-methyl-4-nitro-1,2-thiazol-5-yl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 481.77 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-chloro-2-fluoro-5-[(3-methyl-4-nitro-1,2-thiazol-5-yl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 18403020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).