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

C15H15ClF3N3O3 — CID 18788056

IUPAC3-[4-chloro-3-[(methoxymethylamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCOCNCc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C15H15ClF3N3O3/c1-21-12(15(17,18)19)6-13(23)22(14(21)24)10-3-4-11(16)9(5-10)7-20-8-25-2/h3-6,20H,7-8H2,1-2H3
InChIKeySZJKBDHVJCEVQL-UHFFFAOYSA-N
MW377.75 g/mol
LogP1.90
Rot. Bonds5

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

3-[4-chloro-3-[(methoxymethylamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 18788056) has the molecular formula C15H15ClF3N3O3 and a molecular weight of 377.75 g/mol. Its IUPAC name is 3-[4-chloro-3-[(methoxymethylamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-3-[(methoxymethylamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID18788056
Molecular FormulaC15H15ClF3N3O3
Molecular Weight377.75 g/mol
Exact Mass377.08
IUPAC Name3-[4-chloro-3-[(methoxymethylamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCOCNCc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C15H15ClF3N3O3/c1-21-12(15(17,18)19)6-13(23)22(14(21)24)10-3-4-11(16)9(5-10)7-20-8-25-2/h3-6,20H,7-8H2,1-2H3
InChIKeySZJKBDHVJCEVQL-UHFFFAOYSA-N
XLogP1.90
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.75
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[(methoxymethylamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-3-[(methoxymethylamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 18788056) is 3-[4-chloro-3-[(methoxymethylamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-3-[(methoxymethylamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-3-[(methoxymethylamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is COCNCc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl.
What is the InChIKey of 3-[4-chloro-3-[(methoxymethylamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is SZJKBDHVJCEVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N3O3/c1-21-12(15(17,18)19)6-13(23)22(14(21)24)10-3-4-11(16)9(5-10)7-20-8-25-2/h3-6,20H,7-8H2,1-2H3.
What are the key properties of 3-[4-chloro-3-[(methoxymethylamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[4-chloro-3-[(methoxymethylamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 377.75 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[(methoxymethylamino)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 18788056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).