(2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]propanoic acid

C13H21N5O2 — CID 129371698

IUPAC(2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)N1CCN(c2ccnc(N(C)C)n2)CC1
InChIInChI=1S/C13H21N5O2/c1-10(12(19)20)17-6-8-18(9-7-17)11-4-5-14-13(15-11)16(2)3/h4-5,10H,6-9H2,1-3H3,(H,19,20)/t10-/m0/s1
InChIKeyHLTUEEAZQAAGHP-JTQLQIEISA-N
MW279.34 g/mol
LogP0.14
Rot. Bonds4

About (2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]propanoic acid

(2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]propanoic acid (PubChem CID 129371698) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]propanoic acid
PubChem CID129371698
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name(2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)N1CCN(c2ccnc(N(C)C)n2)CC1
InChIInChI=1S/C13H21N5O2/c1-10(12(19)20)17-6-8-18(9-7-17)11-4-5-14-13(15-11)16(2)3/h4-5,10H,6-9H2,1-3H3,(H,19,20)/t10-/m0/s1
InChIKeyHLTUEEAZQAAGHP-JTQLQIEISA-N
XLogP0.14
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]propanoic acid (CID 129371698) is (2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]propanoic acid is C[C@@H](C(=O)O)N1CCN(c2ccnc(N(C)C)n2)CC1.
What is the InChIKey of (2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The InChIKey is HLTUEEAZQAAGHP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N5O2/c1-10(12(19)20)17-6-8-18(9-7-17)11-4-5-14-13(15-11)16(2)3/h4-5,10H,6-9H2,1-3H3,(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]propanoic acid?
(2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 129371698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).