[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

C18H18FN3O5 — CID 7970615

IUPAC[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCCCn1c(N)c(C(=O)COC(=O)/C=C/c2ccccc2F)c(=O)[nH]c1=O
InChIInChI=1S/C18H18FN3O5/c1-2-9-22-16(20)15(17(25)21-18(22)26)13(23)10-27-14(24)8-7-11-5-3-4-6-12(11)19/h3-8H,2,9-10,20H2,1H3,(H,21,25,26)/b8-7+
InChIKeyXBXNRQVMKNAVEB-BQYQJAHWSA-N
MW375.36 g/mol
LogP1.11
Rot. Bonds7

About [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 7970615) has the molecular formula C18H18FN3O5 and a molecular weight of 375.36 g/mol. Its IUPAC name is [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID7970615
Molecular FormulaC18H18FN3O5
Molecular Weight375.36 g/mol
Exact Mass375.12
IUPAC Name[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCCCn1c(N)c(C(=O)COC(=O)/C=C/c2ccccc2F)c(=O)[nH]c1=O
InChIInChI=1S/C18H18FN3O5/c1-2-9-22-16(20)15(17(25)21-18(22)26)13(23)10-27-14(24)8-7-11-5-3-4-6-12(11)19/h3-8H,2,9-10,20H2,1H3,(H,21,25,26)/b8-7+
InChIKeyXBXNRQVMKNAVEB-BQYQJAHWSA-N
XLogP1.11
TPSA124.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7715947
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852354
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617809
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-fluorobenzoate
CID 7873248
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725732
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718328
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-phenoxyacetate
CID 7697349
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 16542575
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate
CID 7838704
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7809896
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 9336775
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658638

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 7970615) is [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is CCCn1c(N)c(C(=O)COC(=O)/C=C/c2ccccc2F)c(=O)[nH]c1=O.
What is the InChIKey of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is XBXNRQVMKNAVEB-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H18FN3O5/c1-2-9-22-16(20)15(17(25)21-18(22)26)13(23)10-27-14(24)8-7-11-5-3-4-6-12(11)19/h3-8H,2,9-10,20H2,1H3,(H,21,25,26)/b8-7+.
What are the key properties of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 375.36 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7970615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).