1-amino-3-[4-chloro-2-fluoro-5-(1-methoxy-3-oxobutan-2-yl)sulfanylphenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione

C16H14ClF4N3O4S — CID 160984594

IUPAC1-amino-3-[4-chloro-2-fluoro-5-(1-methoxy-3-oxobutan-2-yl)sulfanylphenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCOCC(Sc1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1Cl)C(C)=O
InChIInChI=1S/C16H14ClF4N3O4S/c1-7(25)12(6-28-2)29-11-4-10(9(18)3-8(11)17)23-14(26)5-13(16(19,20)21)24(22)15(23)27/h3-5,12H,6,22H2,1-2H3
InChIKeySZYNSRQCGZMYMJ-UHFFFAOYSA-N
MW455.82 g/mol
LogP2.22
Rot. Bonds6

About 1-amino-3-[4-chloro-2-fluoro-5-(1-methoxy-3-oxobutan-2-yl)sulfanylphenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione

1-amino-3-[4-chloro-2-fluoro-5-(1-methoxy-3-oxobutan-2-yl)sulfanylphenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 160984594) has the molecular formula C16H14ClF4N3O4S and a molecular weight of 455.82 g/mol. Its IUPAC name is 1-amino-3-[4-chloro-2-fluoro-5-(1-methoxy-3-oxobutan-2-yl)sulfanylphenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-amino-3-[4-chloro-2-fluoro-5-(1-methoxy-3-oxobutan-2-yl)sulfanylphenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID160984594
Molecular FormulaC16H14ClF4N3O4S
Molecular Weight455.82 g/mol
Exact Mass455.03
IUPAC Name1-amino-3-[4-chloro-2-fluoro-5-(1-methoxy-3-oxobutan-2-yl)sulfanylphenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCOCC(Sc1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1Cl)C(C)=O
InChIInChI=1S/C16H14ClF4N3O4S/c1-7(25)12(6-28-2)29-11-4-10(9(18)3-8(11)17)23-14(26)5-13(16(19,20)21)24(22)15(23)27/h3-5,12H,6,22H2,1-2H3
InChIKeySZYNSRQCGZMYMJ-UHFFFAOYSA-N
XLogP2.22
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.82
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-amino-3-[4-chloro-2-fluoro-5-(1-methoxy-3-oxobutan-2-yl)sulfanylphenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-chloro-2-fluoro-5-(2-methylhex-1-en-3-ylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 166967401
3-[4-chloro-2-fluoro-5-(2-oxo-1-phenylpropyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 142607549
ethyl N-[[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methoxy]carbamate
CID 18788059
3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate
CID 169156786
(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
[3-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]sulfanyl-4-(2-ethoxyethyl)-2-pyridinyl] ethaneperoxoate
CID 175725042
oxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate
CID 155165138
ethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2-cyclopropylacetate
CID 155624714
3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-methylbenzoate
CID 169156776
methyl 2-[1-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoylsulfanylmethyl]cyclopropyl]acetate
CID 153392561
3-[4-chloro-2-fluoro-5-(3-methylbut-3-enylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 142607575

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-chloro-2-fluoro-5-(1-methoxy-3-oxobutan-2-yl)sulfanylphenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-amino-3-[4-chloro-2-fluoro-5-(1-methoxy-3-oxobutan-2-yl)sulfanylphenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 160984594) is 1-amino-3-[4-chloro-2-fluoro-5-(1-methoxy-3-oxobutan-2-yl)sulfanylphenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-amino-3-[4-chloro-2-fluoro-5-(1-methoxy-3-oxobutan-2-yl)sulfanylphenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-amino-3-[4-chloro-2-fluoro-5-(1-methoxy-3-oxobutan-2-yl)sulfanylphenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione is COCC(Sc1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1Cl)C(C)=O.
What is the InChIKey of 1-amino-3-[4-chloro-2-fluoro-5-(1-methoxy-3-oxobutan-2-yl)sulfanylphenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is SZYNSRQCGZMYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF4N3O4S/c1-7(25)12(6-28-2)29-11-4-10(9(18)3-8(11)17)23-14(26)5-13(16(19,20)21)24(22)15(23)27/h3-5,12H,6,22H2,1-2H3.
What are the key properties of 1-amino-3-[4-chloro-2-fluoro-5-(1-methoxy-3-oxobutan-2-yl)sulfanylphenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-amino-3-[4-chloro-2-fluoro-5-(1-methoxy-3-oxobutan-2-yl)sulfanylphenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 455.82 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-chloro-2-fluoro-5-(1-methoxy-3-oxobutan-2-yl)sulfanylphenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 160984594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).