1-benzyl-3-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyrimidine-2,4-dione

C20H23F3N4O3 — CID 112823560

IUPAC1-benzyl-3-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyrimidine-2,4-dione
SMILESO=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C20H23F3N4O3/c21-20(22,23)15-24-8-4-9-25(12-11-24)18(29)14-27-17(28)7-10-26(19(27)30)13-16-5-2-1-3-6-16/h1-3,5-7,10H,4,8-9,11-15H2
InChIKeyWUWSDUXJZSQZKV-UHFFFAOYSA-N
MW424.42 g/mol
LogP1.15
Rot. Bonds5

About 1-benzyl-3-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyrimidine-2,4-dione

1-benzyl-3-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyrimidine-2,4-dione (PubChem CID 112823560) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is 1-benzyl-3-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyrimidine-2,4-dione
PubChem CID112823560
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Name1-benzyl-3-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyrimidine-2,4-dione
SMILESO=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C20H23F3N4O3/c21-20(22,23)15-24-8-4-9-25(12-11-24)18(29)14-27-17(28)7-10-26(19(27)30)13-16-5-2-1-3-6-16/h1-3,5-7,10H,4,8-9,11-15H2
InChIKeyWUWSDUXJZSQZKV-UHFFFAOYSA-N
XLogP1.15
TPSA67.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-3-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-benzyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrimidine-2,4-dione
CID 9269366
(3R)-1-[2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetyl]piperidine-3-carboxylic acid
CID 129467529
1-[(4-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-2,4-dione
CID 50755479
3-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione;hydrochloride
CID 119519138
1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one
CID 78840368
1-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]pyridin-2-one
CID 70767330
1-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]quinazoline-2,4-dione
CID 30470000
1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrimidine-2,4-dione
CID 50755410
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
2-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 43044215
2-pyrrol-1-yl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 131926315
3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione
CID 41412063

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-3-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyrimidine-2,4-dione (CID 112823560) is 1-benzyl-3-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-3-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-3-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyrimidine-2,4-dione is O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-benzyl-3-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyrimidine-2,4-dione?
The InChIKey is WUWSDUXJZSQZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c21-20(22,23)15-24-8-4-9-25(12-11-24)18(29)14-27-17(28)7-10-26(19(27)30)13-16-5-2-1-3-6-16/h1-3,5-7,10H,4,8-9,11-15H2.
What are the key properties of 1-benzyl-3-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyrimidine-2,4-dione?
1-benzyl-3-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyrimidine-2,4-dione has a molecular weight of 424.42 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 112823560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).