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

C15H15ClF3N3O3 — CID 18788060

IUPAC3-[4-chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(1,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCONCc1cc(-n2c(=O)cc(C(F)C(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C15H15ClF3N3O3/c1-21-11(13(17)14(18)19)6-12(23)22(15(21)24)9-3-4-10(16)8(5-9)7-20-25-2/h3-6,13-14,20H,7H2,1-2H3
InChIKeySATAZMAWMHVTKE-UHFFFAOYSA-N
MW377.75 g/mol
LogP2.12
Rot. Bonds6

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

3-[4-chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(1,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 18788060) has the molecular formula C15H15ClF3N3O3 and a molecular weight of 377.75 g/mol. Its IUPAC name is 3-[4-chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(1,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(1,2,2-trifluoroethyl)pyrimidine-2,4-dione
PubChem CID18788060
Molecular FormulaC15H15ClF3N3O3
Molecular Weight377.75 g/mol
Exact Mass377.08
IUPAC Name3-[4-chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(1,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCONCc1cc(-n2c(=O)cc(C(F)C(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C15H15ClF3N3O3/c1-21-11(13(17)14(18)19)6-12(23)22(15(21)24)9-3-4-10(16)8(5-9)7-20-25-2/h3-6,13-14,20H,7H2,1-2H3
InChIKeySATAZMAWMHVTKE-UHFFFAOYSA-N
XLogP2.12
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.75
LogP ≤ 52.12
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-(1,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(1,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 18788060) is 3-[4-chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(1,2,2-trifluoroethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(1,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(1,2,2-trifluoroethyl)pyrimidine-2,4-dione is CONCc1cc(-n2c(=O)cc(C(F)C(F)F)n(C)c2=O)ccc1Cl.
What is the InChIKey of 3-[4-chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(1,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The InChIKey is SATAZMAWMHVTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N3O3/c1-21-11(13(17)14(18)19)6-12(23)22(15(21)24)9-3-4-10(16)8(5-9)7-20-25-2/h3-6,13-14,20H,7H2,1-2H3.
What are the key properties of 3-[4-chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(1,2,2-trifluoroethyl)pyrimidine-2,4-dione?
3-[4-chloro-3-[(methoxyamino)methyl]phenyl]-1-methyl-6-(1,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 377.75 g/mol, XLogP of 2.12, 6 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-(1,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 18788060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).