3-ethyl-6-methyl-5-nitro-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione

C14H12F3N3O4 — CID 90251667

IUPAC3-ethyl-6-methyl-5-nitro-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
SMILESCCn1c(=O)c([N+](=O)[O-])c(C)n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C14H12F3N3O4/c1-3-18-12(21)11(20(23)24)8(2)19(13(18)22)10-6-4-5-9(7-10)14(15,16)17/h4-7H,3H2,1-2H3
InChIKeyPCZUBQCWPIZIQF-UHFFFAOYSA-N
MW343.26 g/mol
LogP2.25
Rot. Bonds3

About 3-ethyl-6-methyl-5-nitro-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione

3-ethyl-6-methyl-5-nitro-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione (PubChem CID 90251667) has the molecular formula C14H12F3N3O4 and a molecular weight of 343.26 g/mol. Its IUPAC name is 3-ethyl-6-methyl-5-nitro-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-ethyl-6-methyl-5-nitro-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
PubChem CID90251667
Molecular FormulaC14H12F3N3O4
Molecular Weight343.26 g/mol
Exact Mass343.08
IUPAC Name3-ethyl-6-methyl-5-nitro-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
SMILESCCn1c(=O)c([N+](=O)[O-])c(C)n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C14H12F3N3O4/c1-3-18-12(21)11(20(23)24)8(2)19(13(18)22)10-6-4-5-9(7-10)14(15,16)17/h4-7H,3H2,1-2H3
InChIKeyPCZUBQCWPIZIQF-UHFFFAOYSA-N
XLogP2.25
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

3-ethyl-5-(4-methoxy-2-oxobutyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 162110456
4-[(2Z)-2-[3-[1-ethyl-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]prop-2-ynylidene]hydrazinyl]benzonitrile
CID 90197137
4-[5-[3-ethyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile
CID 150418606
5-iodo-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
CID 141151683
4-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-nitropyrazol-1-yl]benzonitrile
CID 90196967
2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole
CID 58636933
3-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
CID 18439300
5-hydroxy-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 70267707
3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53331572
1-ethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 46937223
5-bromo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 143779393
5-bromo-6-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
CID 158849124

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methyl-5-nitro-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
The IUPAC name of 3-ethyl-6-methyl-5-nitro-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione (CID 90251667) is 3-ethyl-6-methyl-5-nitro-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-ethyl-6-methyl-5-nitro-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
The canonical SMILES for 3-ethyl-6-methyl-5-nitro-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione is CCn1c(=O)c([N+](=O)[O-])c(C)n(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 3-ethyl-6-methyl-5-nitro-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
The InChIKey is PCZUBQCWPIZIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O4/c1-3-18-12(21)11(20(23)24)8(2)19(13(18)22)10-6-4-5-9(7-10)14(15,16)17/h4-7H,3H2,1-2H3.
What are the key properties of 3-ethyl-6-methyl-5-nitro-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
3-ethyl-6-methyl-5-nitro-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione has a molecular weight of 343.26 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methyl-5-nitro-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 90251667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).