3-methyl-5-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione

C20H18F3N5O4 — CID 126950447

IUPAC3-methyl-5-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc(C(=O)N2CCCC2c2nc3ccccc3c(=O)n2CC(F)(F)F)c1=O
InChIInChI=1S/C20H18F3N5O4/c1-26-16(29)12(9-24-19(26)32)18(31)27-8-4-7-14(27)15-25-13-6-3-2-5-11(13)17(30)28(15)10-20(21,22)23/h2-3,5-6,9,14H,4,7-8,10H2,1H3,(H,24,32)
InChIKeyMLTCUGLEDSUVHZ-UHFFFAOYSA-N
MW449.39 g/mol
LogP1.32
Rot. Bonds3

About 3-methyl-5-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione

3-methyl-5-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione (PubChem CID 126950447) has the molecular formula C20H18F3N5O4 and a molecular weight of 449.39 g/mol. Its IUPAC name is 3-methyl-5-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-5-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione
PubChem CID126950447
Molecular FormulaC20H18F3N5O4
Molecular Weight449.39 g/mol
Exact Mass449.13
IUPAC Name3-methyl-5-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc(C(=O)N2CCCC2c2nc3ccccc3c(=O)n2CC(F)(F)F)c1=O
InChIInChI=1S/C20H18F3N5O4/c1-26-16(29)12(9-24-19(26)32)18(31)27-8-4-7-14(27)15-25-13-6-3-2-5-11(13)17(30)28(15)10-20(21,22)23/h2-3,5-6,9,14H,4,7-8,10H2,1H3,(H,24,32)
InChIKeyMLTCUGLEDSUVHZ-UHFFFAOYSA-N
XLogP1.32
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-methyl-5-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

2-[1-(6-oxo-1H-pyrimidine-4-carbonyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 137209711
2-[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950468
2-(1-pyrimidin-2-ylpyrrolidin-2-yl)-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950467
2-[1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-2-yl]-3-(2-hydroxyethyl)quinazolin-4-one
CID 126950700
4-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one
CID 75490065
3-(2-hydroxyethyl)-2-[1-(pyrimidine-2-carbonyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950746
2-[1-(cyclopentanecarbonyl)pyrrolidin-2-yl]-3-(2-hydroxyethyl)quinazolin-4-one
CID 126950695
3-(2-hydroxyethyl)-2-[1-[2-(1H-indol-3-yl)acetyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126950734
2-[1-(1H-imidazole-5-carbonyl)pyrrolidin-2-yl]-3-(2-methoxyethyl)quinazolin-4-one
CID 126951142
3-(2,2-difluoroethyl)-2-[1-(1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950114
2-[1-(1H-indole-6-carbonyl)pyrrolidin-2-yl]-3-(2-methoxyethyl)quinazolin-4-one
CID 126951131
3-methyl-2-[1-(1-methyltriazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126949236

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-5-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione (CID 126950447) is 3-methyl-5-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-5-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-5-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione is Cn1c(=O)[nH]cc(C(=O)N2CCCC2c2nc3ccccc3c(=O)n2CC(F)(F)F)c1=O.
What is the InChIKey of 3-methyl-5-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is MLTCUGLEDSUVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O4/c1-26-16(29)12(9-24-19(26)32)18(31)27-8-4-7-14(27)15-25-13-6-3-2-5-11(13)17(30)28(15)10-20(21,22)23/h2-3,5-6,9,14H,4,7-8,10H2,1H3,(H,24,32).
What are the key properties of 3-methyl-5-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione?
3-methyl-5-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 449.39 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 126950447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).