1,3-dimethyl-6-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrimidine-2,4-dione

C14H12F3N3O5 — CID 60586312

IUPAC1,3-dimethyl-6-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrimidine-2,4-dione
SMILESCn1c(COc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc(=O)n(C)c1=O
InChIInChI=1S/C14H12F3N3O5/c1-18-9(6-12(21)19(2)13(18)22)7-25-11-4-3-8(20(23)24)5-10(11)14(15,16)17/h3-6H,7H2,1-2H3
InChIKeyRRPVVQINGTWRDO-UHFFFAOYSA-N
MW359.26 g/mol
LogP1.59
Rot. Bonds4

About 1,3-dimethyl-6-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrimidine-2,4-dione

1,3-dimethyl-6-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrimidine-2,4-dione (PubChem CID 60586312) has the molecular formula C14H12F3N3O5 and a molecular weight of 359.26 g/mol. Its IUPAC name is 1,3-dimethyl-6-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrimidine-2,4-dione
PubChem CID60586312
Molecular FormulaC14H12F3N3O5
Molecular Weight359.26 g/mol
Exact Mass359.07
IUPAC Name1,3-dimethyl-6-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrimidine-2,4-dione
SMILESCn1c(COc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc(=O)n(C)c1=O
InChIInChI=1S/C14H12F3N3O5/c1-18-9(6-12(21)19(2)13(18)22)7-25-11-4-3-8(20(23)24)5-10(11)14(15,16)17/h3-6H,7H2,1-2H3
InChIKeyRRPVVQINGTWRDO-UHFFFAOYSA-N
XLogP1.59
TPSA96.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 1,3-dimethyl-6-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrimidine-2,4-dione (CID 60586312) is 1,3-dimethyl-6-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrimidine-2,4-dione is Cn1c(COc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-6-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrimidine-2,4-dione?
The InChIKey is RRPVVQINGTWRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O5/c1-18-9(6-12(21)19(2)13(18)22)7-25-11-4-3-8(20(23)24)5-10(11)14(15,16)17/h3-6H,7H2,1-2H3.
What are the key properties of 1,3-dimethyl-6-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrimidine-2,4-dione?
1,3-dimethyl-6-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrimidine-2,4-dione has a molecular weight of 359.26 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 60586312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).