3-[4-chloro-2-fluoro-5-[5-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-6-imino-1,5-dimethyl-1,3,5-triazinane-2,4-dione

C18H20ClFN6O4 — CID 155353862

IUPAC3-[4-chloro-2-fluoro-5-[5-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-6-imino-1,5-dimethyl-1,3,5-triazinane-2,4-dione
SMILES[H]N=c1n(C)c(=O)n(-c2cc(C3=NOC(C)(/C(C)=N/OC)C3)c(Cl)cc2F)c(=O)n1C
InChIInChI=1S/C18H20ClFN6O4/c1-9(22-29-5)18(2)8-13(23-30-18)10-6-14(12(20)7-11(10)19)26-16(27)24(3)15(21)25(4)17(26)28/h6-7,21H,8H2,1-5H3/b22-9+
InChIKeyDYUPTKGYHFZGNW-LSFURLLWSA-N
MW438.85 g/mol
LogP1.05
Rot. Bonds4

About 3-[4-chloro-2-fluoro-5-[5-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-6-imino-1,5-dimethyl-1,3,5-triazinane-2,4-dione

3-[4-chloro-2-fluoro-5-[5-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-6-imino-1,5-dimethyl-1,3,5-triazinane-2,4-dione (PubChem CID 155353862) has the molecular formula C18H20ClFN6O4 and a molecular weight of 438.85 g/mol. Its IUPAC name is 3-[4-chloro-2-fluoro-5-[5-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-6-imino-1,5-dimethyl-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-2-fluoro-5-[5-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-6-imino-1,5-dimethyl-1,3,5-triazinane-2,4-dione
PubChem CID155353862
Molecular FormulaC18H20ClFN6O4
Molecular Weight438.85 g/mol
Exact Mass438.12
IUPAC Name3-[4-chloro-2-fluoro-5-[5-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-6-imino-1,5-dimethyl-1,3,5-triazinane-2,4-dione
SMILES[H]N=c1n(C)c(=O)n(-c2cc(C3=NOC(C)(/C(C)=N/OC)C3)c(Cl)cc2F)c(=O)n1C
InChIInChI=1S/C18H20ClFN6O4/c1-9(22-29-5)18(2)8-13(23-30-18)10-6-14(12(20)7-11(10)19)26-16(27)24(3)15(21)25(4)17(26)28/h6-7,21H,8H2,1-5H3/b22-9+
InChIKeyDYUPTKGYHFZGNW-LSFURLLWSA-N
XLogP1.05
TPSA115.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.85
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 3-[4-chloro-2-fluoro-5-[5-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-6-imino-1,5-dimethyl-1,3,5-triazinane-2,4-dione?
The IUPAC name of 3-[4-chloro-2-fluoro-5-[5-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-6-imino-1,5-dimethyl-1,3,5-triazinane-2,4-dione (CID 155353862) is 3-[4-chloro-2-fluoro-5-[5-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-6-imino-1,5-dimethyl-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 3-[4-chloro-2-fluoro-5-[5-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-6-imino-1,5-dimethyl-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 3-[4-chloro-2-fluoro-5-[5-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-6-imino-1,5-dimethyl-1,3,5-triazinane-2,4-dione is [H]N=c1n(C)c(=O)n(-c2cc(C3=NOC(C)(/C(C)=N/OC)C3)c(Cl)cc2F)c(=O)n1C.
What is the InChIKey of 3-[4-chloro-2-fluoro-5-[5-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-6-imino-1,5-dimethyl-1,3,5-triazinane-2,4-dione?
The InChIKey is DYUPTKGYHFZGNW-LSFURLLWSA-N. The full InChI is InChI=1S/C18H20ClFN6O4/c1-9(22-29-5)18(2)8-13(23-30-18)10-6-14(12(20)7-11(10)19)26-16(27)24(3)15(21)25(4)17(26)28/h6-7,21H,8H2,1-5H3/b22-9+.
What are the key properties of 3-[4-chloro-2-fluoro-5-[5-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-6-imino-1,5-dimethyl-1,3,5-triazinane-2,4-dione?
3-[4-chloro-2-fluoro-5-[5-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-6-imino-1,5-dimethyl-1,3,5-triazinane-2,4-dione has a molecular weight of 438.85 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-fluoro-5-[5-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-6-imino-1,5-dimethyl-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 155353862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).