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

C19H21F3N2O4 — CID 162110456

IUPAC3-ethyl-5-(4-methoxy-2-oxobutyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
SMILESCCn1c(=O)c(CC(=O)CCOC)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C19H21F3N2O4/c1-4-23-17(26)16(11-15(25)8-9-28-3)12(2)24(18(23)27)14-7-5-6-13(10-14)19(20,21)22/h5-7,10H,4,8-9,11H2,1-3H3
InChIKeyMFIXENDSOSEGAQ-UHFFFAOYSA-N
MW398.38 g/mol
LogP2.49
Rot. Bonds7

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

3-ethyl-5-(4-methoxy-2-oxobutyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione (PubChem CID 162110456) has the molecular formula C19H21F3N2O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is 3-ethyl-5-(4-methoxy-2-oxobutyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-ethyl-5-(4-methoxy-2-oxobutyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
PubChem CID162110456
Molecular FormulaC19H21F3N2O4
Molecular Weight398.38 g/mol
Exact Mass398.15
IUPAC Name3-ethyl-5-(4-methoxy-2-oxobutyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
SMILESCCn1c(=O)c(CC(=O)CCOC)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C19H21F3N2O4/c1-4-23-17(26)16(11-15(25)8-9-28-3)12(2)24(18(23)27)14-7-5-6-13(10-14)19(20,21)22/h5-7,10H,4,8-9,11H2,1-3H3
InChIKeyMFIXENDSOSEGAQ-UHFFFAOYSA-N
XLogP2.49
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethyl-6-methyl-5-nitro-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 90251667
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-hydroxy-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 70267707
N-(3-methoxypropyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 42836209
6-bromo-N,5-dimethyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 66738659
5-bromo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 143779393
1-(2-methoxyethyl)-N-[2-(2-methoxyphenyl)ethyl]-2,4-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 174497600
(E)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 7912293
5-iodo-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
CID 141151683
5-acetyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
CID 80649586
ethyl 5-methoxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
CID 56690107

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(4-methoxy-2-oxobutyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
The IUPAC name of 3-ethyl-5-(4-methoxy-2-oxobutyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione (CID 162110456) is 3-ethyl-5-(4-methoxy-2-oxobutyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-ethyl-5-(4-methoxy-2-oxobutyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
The canonical SMILES for 3-ethyl-5-(4-methoxy-2-oxobutyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione is CCn1c(=O)c(CC(=O)CCOC)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 3-ethyl-5-(4-methoxy-2-oxobutyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
The InChIKey is MFIXENDSOSEGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O4/c1-4-23-17(26)16(11-15(25)8-9-28-3)12(2)24(18(23)27)14-7-5-6-13(10-14)19(20,21)22/h5-7,10H,4,8-9,11H2,1-3H3.
What are the key properties of 3-ethyl-5-(4-methoxy-2-oxobutyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
3-ethyl-5-(4-methoxy-2-oxobutyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione has a molecular weight of 398.38 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(4-methoxy-2-oxobutyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 162110456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).