[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C24H20F3N3O5 — CID 3342102

IUPAC[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCn1c(=O)c(C(=O)COC(=O)C=Cc2cccc(C(F)(F)F)c2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C24H20F3N3O5/c1-29-22(33)20(21(28)30(23(29)34)13-16-6-3-2-4-7-16)18(31)14-35-19(32)11-10-15-8-5-9-17(12-15)24(25,26)27/h2-12H,13-14,28H2,1H3
InChIKeySZSHIQXFBRZMKH-UHFFFAOYSA-N
MW487.43 g/mol
LogP2.64
Rot. Bonds7

About [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 3342102) has the molecular formula C24H20F3N3O5 and a molecular weight of 487.43 g/mol. Its IUPAC name is [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID3342102
Molecular FormulaC24H20F3N3O5
Molecular Weight487.43 g/mol
Exact Mass487.14
IUPAC Name[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCn1c(=O)c(C(=O)COC(=O)C=Cc2cccc(C(F)(F)F)c2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C24H20F3N3O5/c1-29-22(33)20(21(28)30(23(29)34)13-16-6-3-2-4-7-16)18(31)14-35-19(32)11-10-15-8-5-9-17(12-15)24(25,26)27/h2-12H,13-14,28H2,1H3
InChIKeySZSHIQXFBRZMKH-UHFFFAOYSA-N
XLogP2.64
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 2430635
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 46790589
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 6086511
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 5237592
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] cyclopropanecarboxylate
CID 5014367
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 4592474
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 4572307
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 55326335
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pent-2-enoate
CID 55380062
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 2477702
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-ethoxybenzoate
CID 4537963
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526188

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 3342102) is [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate is Cn1c(=O)c(C(=O)COC(=O)C=Cc2cccc(C(F)(F)F)c2)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is SZSHIQXFBRZMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O5/c1-29-22(33)20(21(28)30(23(29)34)13-16-6-3-2-4-7-16)18(31)14-35-19(32)11-10-15-8-5-9-17(12-15)24(25,26)27/h2-12H,13-14,28H2,1H3.
What are the key properties of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 487.43 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 3342102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).