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

C20H22FN3O5 — CID 2407276

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESCn1c(N)c(C(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)c(=O)n(C)c1=O
InChIInChI=1S/C20H22FN3O5/c1-23-16(22)15(17(26)24(2)19(23)28)14(25)11-29-18(27)20(8-3-4-9-20)12-6-5-7-13(21)10-12/h5-7,10H,3-4,8-9,11,22H2,1-2H3
InChIKeySTINDKVAEPUMEF-UHFFFAOYSA-N
MW403.41 g/mol
LogP1.04
Rot. Bonds5

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 2407276) has the molecular formula C20H22FN3O5 and a molecular weight of 403.41 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID2407276
Molecular FormulaC20H22FN3O5
Molecular Weight403.41 g/mol
Exact Mass403.15
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESCn1c(N)c(C(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)c(=O)n(C)c1=O
InChIInChI=1S/C20H22FN3O5/c1-23-16(22)15(17(26)24(2)19(23)28)14(25)11-29-18(27)20(8-3-4-9-20)12-6-5-7-13(21)10-12/h5-7,10H,3-4,8-9,11,22H2,1-2H3
InChIKeySTINDKVAEPUMEF-UHFFFAOYSA-N
XLogP1.04
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (CID 2407276) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is Cn1c(N)c(C(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is STINDKVAEPUMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O5/c1-23-16(22)15(17(26)24(2)19(23)28)14(25)11-29-18(27)20(8-3-4-9-20)12-6-5-7-13(21)10-12/h5-7,10H,3-4,8-9,11,22H2,1-2H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 403.41 g/mol, XLogP of 1.04, 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] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 2407276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).