[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-phenylacetate

C16H17N3O5 — CID 4171879

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-phenylacetate
SMILESCn1c(N)c(C(=O)COC(=O)Cc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C16H17N3O5/c1-18-14(17)13(15(22)19(2)16(18)23)11(20)9-24-12(21)8-10-6-4-3-5-7-10/h3-7H,8-9,17H2,1-2H3
InChIKeyVJJNSPWEEUSZOT-UHFFFAOYSA-N
MW331.33 g/mol
LogP-0.37
Rot. Bonds5

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-phenylacetate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-phenylacetate (PubChem CID 4171879) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-phenylacetate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-phenylacetate
PubChem CID4171879
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-phenylacetate
SMILESCn1c(N)c(C(=O)COC(=O)Cc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C16H17N3O5/c1-18-14(17)13(15(22)19(2)16(18)23)11(20)9-24-12(21)8-10-6-4-3-5-7-10/h3-7H,8-9,17H2,1-2H3
InChIKeyVJJNSPWEEUSZOT-UHFFFAOYSA-N
XLogP-0.37
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-phenylbenzoate
CID 2118534
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 3897680
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-fluorobenzoate
CID 2084006
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-fluorobenzoate
CID 2092416
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3,5-difluorobenzoate
CID 2094605
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,6-difluorobenzoate
CID 2096247
[2-(6-Amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] propanoate
CID 2112806
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2342536
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 2351104
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2361426
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylpropanoate
CID 2363935
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2407276

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-phenylacetate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-phenylacetate (CID 4171879) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-phenylacetate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-phenylacetate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-phenylacetate is Cn1c(N)c(C(=O)COC(=O)Cc2ccccc2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-phenylacetate?
The InChIKey is VJJNSPWEEUSZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-18-14(17)13(15(22)19(2)16(18)23)11(20)9-24-12(21)8-10-6-4-3-5-7-10/h3-7H,8-9,17H2,1-2H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-phenylacetate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-phenylacetate has a molecular weight of 331.33 g/mol, XLogP of -0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-phenylacetate is sourced from PubChem (CID 4171879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).