(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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Related Compounds

1-Piperazinepropanoic acid, beta-methyl-4-(2-pyrimidinyl)-, ethyl ester
CID 3074861
1-(Pyrimidin-2-yl)piperidine-2-carboxylic acid
CID 16769819
N,N,1-trimethyl-4-pyrimidin-2-ylpiperazine-2-carboxamide
CID 110257739
2-[(2-Chloropyrimidin-4-yl)(methyl)amino]acetic acid
CID 119031642
4-[4-(4-Hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid
CID 56880424
Ethyl 2-[4-(2-pyrimidinyl)piperazino]acetate
CID 15589464
Methyl {4-[4-(ethylamino)pyrimidin-2-yl]-2-oxopiperazin-1-yl}acetate
CID 50964777
2-[[2-(Dimethylamino)pyrimidin-4-yl]-propylamino]acetic acid
CID 64829068
methyl 4-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]pyrimidine-2-carboxylate
CID 132313239
1-Methyl-3-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyrazin-2-one
CID 136529599
2-Methyl-2-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propanoic acid
CID 138003006
(2S)-3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid
CID 164634265

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).