[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate

C25H27FN4O5S — CID 24687426

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
SMILESCC(C)CN(C(=O)COC(=O)CSc1ccccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H27FN4O5S/c1-16(2)12-29(20(31)14-35-21(32)15-36-19-11-7-6-10-18(19)26)22-23(27)30(25(34)28-24(22)33)13-17-8-4-3-5-9-17/h3-11,16H,12-15,27H2,1-2H3,(H,28,33,34)
InChIKeyLJHHSPRRIPMPNX-UHFFFAOYSA-N
MW514.58 g/mol
LogP2.63
Rot. Bonds10

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate (PubChem CID 24687426) has the molecular formula C25H27FN4O5S and a molecular weight of 514.58 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
PubChem CID24687426
Molecular FormulaC25H27FN4O5S
Molecular Weight514.58 g/mol
Exact Mass514.17
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
SMILESCC(C)CN(C(=O)COC(=O)CSc1ccccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H27FN4O5S/c1-16(2)12-29(20(31)14-35-21(32)15-36-19-11-7-6-10-18(19)26)22-23(27)30(25(34)28-24(22)33)13-17-8-4-3-5-9-17/h3-11,16H,12-15,27H2,1-2H3,(H,28,33,34)
InChIKeyLJHHSPRRIPMPNX-UHFFFAOYSA-N
XLogP2.63
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate (CID 24687426) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate is CC(C)CN(C(=O)COC(=O)CSc1ccccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
The InChIKey is LJHHSPRRIPMPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O5S/c1-16(2)12-29(20(31)14-35-21(32)15-36-19-11-7-6-10-18(19)26)22-23(27)30(25(34)28-24(22)33)13-17-8-4-3-5-9-17/h3-11,16H,12-15,27H2,1-2H3,(H,28,33,34).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate has a molecular weight of 514.58 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 24687426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).