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

C16H25N5O5 — CID 11632041

IUPAC2-[6-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid
SMILESCc1cc(=O)n(CCNC(=O)CN2CCN(C)CC2)c(=O)n1CC(=O)O
InChIInChI=1S/C16H25N5O5/c1-12-9-14(23)20(16(26)21(12)11-15(24)25)4-3-17-13(22)10-19-7-5-18(2)6-8-19/h9H,3-8,10-11H2,1-2H3,(H,17,22)(H,24,25)
InChIKeyIJVQFJGDSCMGCI-UHFFFAOYSA-N
MW367.41 g/mol
LogP-2.23
Rot. Bonds7

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

2-[6-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid (PubChem CID 11632041) has the molecular formula C16H25N5O5 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-[6-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid
PubChem CID11632041
Molecular FormulaC16H25N5O5
Molecular Weight367.41 g/mol
Exact Mass367.19
IUPAC Name2-[6-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid
SMILESCc1cc(=O)n(CCNC(=O)CN2CCN(C)CC2)c(=O)n1CC(=O)O
InChIInChI=1S/C16H25N5O5/c1-12-9-14(23)20(16(26)21(12)11-15(24)25)4-3-17-13(22)10-19-7-5-18(2)6-8-19/h9H,3-8,10-11H2,1-2H3,(H,17,22)(H,24,25)
InChIKeyIJVQFJGDSCMGCI-UHFFFAOYSA-N
XLogP-2.23
TPSA116.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 5-2.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[6-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid (CID 11632041) is 2-[6-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[6-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[6-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid is Cc1cc(=O)n(CCNC(=O)CN2CCN(C)CC2)c(=O)n1CC(=O)O.
What is the InChIKey of 2-[6-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
The InChIKey is IJVQFJGDSCMGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O5/c1-12-9-14(23)20(16(26)21(12)11-15(24)25)4-3-17-13(22)10-19-7-5-18(2)6-8-19/h9H,3-8,10-11H2,1-2H3,(H,17,22)(H,24,25).
What are the key properties of 2-[6-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
2-[6-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid has a molecular weight of 367.41 g/mol, XLogP of -2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 11632041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).