2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoic acid

C14H10ClF4N3O4S — CID 155591750

IUPAC2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoic acid
SMILESCC(Sc1nc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)C(=O)O
InChIInChI=1S/C14H10ClF4N3O4S/c1-5(12(24)25)27-11-6(15)3-7(16)10(20-11)22-9(23)4-8(14(17,18)19)21(2)13(22)26/h3-5H,1-2H3,(H,24,25)
InChIKeyQVJRQOCQTZHHDZ-UHFFFAOYSA-N
MW427.76 g/mol
LogP2.31
Rot. Bonds4

About 2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoic acid

2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoic acid (PubChem CID 155591750) has the molecular formula C14H10ClF4N3O4S and a molecular weight of 427.76 g/mol. Its IUPAC name is 2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoic acid
PubChem CID155591750
Molecular FormulaC14H10ClF4N3O4S
Molecular Weight427.76 g/mol
Exact Mass427.00
IUPAC Name2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoic acid
SMILESCC(Sc1nc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)C(=O)O
InChIInChI=1S/C14H10ClF4N3O4S/c1-5(12(24)25)27-11-6(15)3-7(16)10(20-11)22-9(23)4-8(14(17,18)19)21(2)13(22)26/h3-5H,1-2H3,(H,24,25)
InChIKeyQVJRQOCQTZHHDZ-UHFFFAOYSA-N
XLogP2.31
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.76
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoic acid (CID 155591750) is 2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoic acid is CC(Sc1nc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)C(=O)O.
What is the InChIKey of 2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoic acid?
The InChIKey is QVJRQOCQTZHHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF4N3O4S/c1-5(12(24)25)27-11-6(15)3-7(16)10(20-11)22-9(23)4-8(14(17,18)19)21(2)13(22)26/h3-5H,1-2H3,(H,24,25).
What are the key properties of 2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoic acid?
2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoic acid has a molecular weight of 427.76 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 155591750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).