2-[methyl-[5-[[4-(2-oxo-1H-pyrazin-3-yl)piperazin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid

C16H21N7O3 — CID 77090248

IUPAC2-[methyl-[5-[[4-(2-oxo-1H-pyrazin-3-yl)piperazin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid
SMILESCN(CC(=O)O)c1ncc(CN2CCN(c3ncc[nH]c3=O)CC2)cn1
InChIInChI=1S/C16H21N7O3/c1-21(11-13(24)25)16-19-8-12(9-20-16)10-22-4-6-23(7-5-22)14-15(26)18-3-2-17-14/h2-3,8-9H,4-7,10-11H2,1H3,(H,18,26)(H,24,25)
InChIKeyUKNXUEOJHWWPKY-UHFFFAOYSA-N
MW359.39 g/mol
LogP-0.60
Rot. Bonds6

About 2-[methyl-[5-[[4-(2-oxo-1H-pyrazin-3-yl)piperazin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid

2-[methyl-[5-[[4-(2-oxo-1H-pyrazin-3-yl)piperazin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid (PubChem CID 77090248) has the molecular formula C16H21N7O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-[methyl-[5-[[4-(2-oxo-1H-pyrazin-3-yl)piperazin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[5-[[4-(2-oxo-1H-pyrazin-3-yl)piperazin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid
PubChem CID77090248
Molecular FormulaC16H21N7O3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Name2-[methyl-[5-[[4-(2-oxo-1H-pyrazin-3-yl)piperazin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid
SMILESCN(CC(=O)O)c1ncc(CN2CCN(c3ncc[nH]c3=O)CC2)cn1
InChIInChI=1S/C16H21N7O3/c1-21(11-13(24)25)16-19-8-12(9-20-16)10-22-4-6-23(7-5-22)14-15(26)18-3-2-17-14/h2-3,8-9H,4-7,10-11H2,1H3,(H,18,26)(H,24,25)
InChIKeyUKNXUEOJHWWPKY-UHFFFAOYSA-N
XLogP-0.60
TPSA118.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[5-[[4-(2-oxo-1H-pyrazin-3-yl)piperazin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid?
The IUPAC name of 2-[methyl-[5-[[4-(2-oxo-1H-pyrazin-3-yl)piperazin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid (CID 77090248) is 2-[methyl-[5-[[4-(2-oxo-1H-pyrazin-3-yl)piperazin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[5-[[4-(2-oxo-1H-pyrazin-3-yl)piperazin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[5-[[4-(2-oxo-1H-pyrazin-3-yl)piperazin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid is CN(CC(=O)O)c1ncc(CN2CCN(c3ncc[nH]c3=O)CC2)cn1.
What is the InChIKey of 2-[methyl-[5-[[4-(2-oxo-1H-pyrazin-3-yl)piperazin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid?
The InChIKey is UKNXUEOJHWWPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O3/c1-21(11-13(24)25)16-19-8-12(9-20-16)10-22-4-6-23(7-5-22)14-15(26)18-3-2-17-14/h2-3,8-9H,4-7,10-11H2,1H3,(H,18,26)(H,24,25).
What are the key properties of 2-[methyl-[5-[[4-(2-oxo-1H-pyrazin-3-yl)piperazin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid?
2-[methyl-[5-[[4-(2-oxo-1H-pyrazin-3-yl)piperazin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid has a molecular weight of 359.39 g/mol, XLogP of -0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[5-[[4-(2-oxo-1H-pyrazin-3-yl)piperazin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid is sourced from PubChem (CID 77090248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).