2-[5-fluoro-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]acetic acid

C15H22FN5O5 — CID 24993796

IUPAC2-[5-fluoro-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]acetic acid
SMILESCN1CCN(CC(=O)NCCn2cc(F)c(=O)n(CC(=O)O)c2=O)CC1
InChIInChI=1S/C15H22FN5O5/c1-18-4-6-19(7-5-18)9-12(22)17-2-3-20-8-11(16)14(25)21(15(20)26)10-13(23)24/h8H,2-7,9-10H2,1H3,(H,17,22)(H,23,24)
InChIKeyCTTFKGNIXIABOJ-UHFFFAOYSA-N
MW371.37 g/mol
LogP-2.40
Rot. Bonds7

About 2-[5-fluoro-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]acetic acid

2-[5-fluoro-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]acetic acid (PubChem CID 24993796) has the molecular formula C15H22FN5O5 and a molecular weight of 371.37 g/mol. Its IUPAC name is 2-[5-fluoro-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]acetic acid
PubChem CID24993796
Molecular FormulaC15H22FN5O5
Molecular Weight371.37 g/mol
Exact Mass371.16
IUPAC Name2-[5-fluoro-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]acetic acid
SMILESCN1CCN(CC(=O)NCCn2cc(F)c(=O)n(CC(=O)O)c2=O)CC1
InChIInChI=1S/C15H22FN5O5/c1-18-4-6-19(7-5-18)9-12(22)17-2-3-20-8-11(16)14(25)21(15(20)26)10-13(23)24/h8H,2-7,9-10H2,1H3,(H,17,22)(H,23,24)
InChIKeyCTTFKGNIXIABOJ-UHFFFAOYSA-N
XLogP-2.40
TPSA116.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 5-2.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]acetic acid (CID 24993796) is 2-[5-fluoro-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]acetic acid is CN1CCN(CC(=O)NCCn2cc(F)c(=O)n(CC(=O)O)c2=O)CC1.
What is the InChIKey of 2-[5-fluoro-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]acetic acid?
The InChIKey is CTTFKGNIXIABOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN5O5/c1-18-4-6-19(7-5-18)9-12(22)17-2-3-20-8-11(16)14(25)21(15(20)26)10-13(23)24/h8H,2-7,9-10H2,1H3,(H,17,22)(H,23,24).
What are the key properties of 2-[5-fluoro-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]acetic acid?
2-[5-fluoro-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]acetic acid has a molecular weight of 371.37 g/mol, XLogP of -2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 24993796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).