(2Z)-3-chloro-5-fluoro-N-hydroxy-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboximidoyl chloride

C12H6Cl2F4N4O3 — CID 166662713

IUPAC(2Z)-3-chloro-5-fluoro-N-hydroxy-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboximidoyl chloride
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2nc(/C(Cl)=N/O)c(Cl)cc2F)c1=O
InChIInChI=1S/C12H6Cl2F4N4O3/c1-21-6(12(16,17)18)3-7(23)22(11(21)24)10-5(15)2-4(13)8(19-10)9(14)20-25/h2-3,25H,1H3/b20-9-
InChIKeyZEWHYDBCYVVXHC-UKWGHVSLSA-N
MW401.10 g/mol
LogP2.12
Rot. Bonds2

About (2Z)-3-chloro-5-fluoro-N-hydroxy-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboximidoyl chloride

(2Z)-3-chloro-5-fluoro-N-hydroxy-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboximidoyl chloride (PubChem CID 166662713) has the molecular formula C12H6Cl2F4N4O3 and a molecular weight of 401.10 g/mol. Its IUPAC name is (2Z)-3-chloro-5-fluoro-N-hydroxy-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboximidoyl chloride.

Molecular Properties

Compound Name(2Z)-3-chloro-5-fluoro-N-hydroxy-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboximidoyl chloride
PubChem CID166662713
Molecular FormulaC12H6Cl2F4N4O3
Molecular Weight401.10 g/mol
Exact Mass399.98
IUPAC Name(2Z)-3-chloro-5-fluoro-N-hydroxy-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboximidoyl chloride
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2nc(/C(Cl)=N/O)c(Cl)cc2F)c1=O
InChIInChI=1S/C12H6Cl2F4N4O3/c1-21-6(12(16,17)18)3-7(23)22(11(21)24)10-5(15)2-4(13)8(19-10)9(14)20-25/h2-3,25H,1H3/b20-9-
InChIKeyZEWHYDBCYVVXHC-UKWGHVSLSA-N
XLogP2.12
TPSA89.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.10
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-chloro-5-fluoro-N-hydroxy-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboximidoyl chloride?
The IUPAC name of (2Z)-3-chloro-5-fluoro-N-hydroxy-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboximidoyl chloride (CID 166662713) is (2Z)-3-chloro-5-fluoro-N-hydroxy-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboximidoyl chloride.
What is the SMILES notation for (2Z)-3-chloro-5-fluoro-N-hydroxy-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboximidoyl chloride?
The canonical SMILES for (2Z)-3-chloro-5-fluoro-N-hydroxy-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboximidoyl chloride is Cn1c(C(F)(F)F)cc(=O)n(-c2nc(/C(Cl)=N/O)c(Cl)cc2F)c1=O.
What is the InChIKey of (2Z)-3-chloro-5-fluoro-N-hydroxy-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboximidoyl chloride?
The InChIKey is ZEWHYDBCYVVXHC-UKWGHVSLSA-N. The full InChI is InChI=1S/C12H6Cl2F4N4O3/c1-21-6(12(16,17)18)3-7(23)22(11(21)24)10-5(15)2-4(13)8(19-10)9(14)20-25/h2-3,25H,1H3/b20-9-.
What are the key properties of (2Z)-3-chloro-5-fluoro-N-hydroxy-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboximidoyl chloride?
(2Z)-3-chloro-5-fluoro-N-hydroxy-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboximidoyl chloride has a molecular weight of 401.10 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-chloro-5-fluoro-N-hydroxy-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboximidoyl chloride is sourced from PubChem (CID 166662713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).