3-[4-chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C14H13ClF3N3O3 — CID 15346138

IUPAC3-[4-chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCONCc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C14H13ClF3N3O3/c1-20-11(14(16,17)18)6-12(22)21(13(20)23)9-3-4-10(15)8(5-9)7-19-24-2/h3-6,19H,7H2,1-2H3
InChIKeyRHRIBYIYYMDSHS-UHFFFAOYSA-N
MW363.72 g/mol
LogP1.86
Rot. Bonds4

About 3-[4-chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[4-chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 15346138) has the molecular formula C14H13ClF3N3O3 and a molecular weight of 363.72 g/mol. Its IUPAC name is 3-[4-chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID15346138
Molecular FormulaC14H13ClF3N3O3
Molecular Weight363.72 g/mol
Exact Mass363.06
IUPAC Name3-[4-chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCONCc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C14H13ClF3N3O3/c1-20-11(14(16,17)18)6-12(22)21(13(20)23)9-3-4-10(15)8(5-9)7-19-24-2/h3-6,19H,7H2,1-2H3
InChIKeyRHRIBYIYYMDSHS-UHFFFAOYSA-N
XLogP1.86
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.72
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 15346138) is 3-[4-chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CONCc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl.
What is the InChIKey of 3-[4-chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is RHRIBYIYYMDSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3O3/c1-20-11(14(16,17)18)6-12(22)21(13(20)23)9-3-4-10(15)8(5-9)7-19-24-2/h3-6,19H,7H2,1-2H3.
What are the key properties of 3-[4-chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[4-chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 363.72 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 15346138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).