3-[2,4-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C18H17F3N2O3 — CID 20719079

IUPAC3-[2,4-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)/C(C)=C/c1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(C)cc1C
InChIInChI=1S/C18H17F3N2O3/c1-9(12(4)24)6-13-7-14(11(3)5-10(13)2)23-16(25)8-15(18(19,20)21)22-17(23)26/h5-8H,1-4H3,(H,22,26)/b9-6+
InChIKeyTZNDEMFFQIHMRQ-RMKNXTFCSA-N
MW366.34 g/mol
LogP3.15
Rot. Bonds3

About 3-[2,4-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-[2,4-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 20719079) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is 3-[2,4-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2,4-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID20719079
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Name3-[2,4-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)/C(C)=C/c1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(C)cc1C
InChIInChI=1S/C18H17F3N2O3/c1-9(12(4)24)6-13-7-14(11(3)5-10(13)2)23-16(25)8-15(18(19,20)21)22-17(23)26/h5-8H,1-4H3,(H,22,26)/b9-6+
InChIKeyTZNDEMFFQIHMRQ-RMKNXTFCSA-N
XLogP3.15
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[2,4-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 20719079) is 3-[2,4-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2,4-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[2,4-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is CC(=O)/C(C)=C/c1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(C)cc1C.
What is the InChIKey of 3-[2,4-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is TZNDEMFFQIHMRQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c1-9(12(4)24)6-13-7-14(11(3)5-10(13)2)23-16(25)8-15(18(19,20)21)22-17(23)26/h5-8H,1-4H3,(H,22,26)/b9-6+.
What are the key properties of 3-[2,4-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-[2,4-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 366.34 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 20719079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).