(2S)-2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid

C13H20N4O3 — CID 122049394

IUPAC(2S)-2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
SMILESC[C@H](Nc1cc(N2CCCCC2CO)ncn1)C(=O)O
InChIInChI=1S/C13H20N4O3/c1-9(13(19)20)16-11-6-12(15-8-14-11)17-5-3-2-4-10(17)7-18/h6,8-10,18H,2-5,7H2,1H3,(H,19,20)(H,14,15,16)/t9-,10?/m0/s1
InChIKeyGTKCDQNRMXAEEH-RGURZIINSA-N
MW280.33 g/mol
LogP0.71
Rot. Bonds5

About (2S)-2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid

(2S)-2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 122049394) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is (2S)-2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
PubChem CID122049394
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name(2S)-2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
SMILESC[C@H](Nc1cc(N2CCCCC2CO)ncn1)C(=O)O
InChIInChI=1S/C13H20N4O3/c1-9(13(19)20)16-11-6-12(15-8-14-11)17-5-3-2-4-10(17)7-18/h6,8-10,18H,2-5,7H2,1H3,(H,19,20)(H,14,15,16)/t9-,10?/m0/s1
InChIKeyGTKCDQNRMXAEEH-RGURZIINSA-N
XLogP0.71
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]acetic acid
CID 122047255
(2R)-2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]butan-1-ol
CID 133434749
[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 80795011
3-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid
CID 122064774
[(2R)-1-[6-[[(1R)-1-thiophen-2-ylethyl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763839
2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid
CID 122048649
[(2S)-1-[6-[[(1R)-1-(2,5-dimethylfuran-3-yl)ethyl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 98767134
[(2R)-1-[6-[[(1S,2R)-2-methylcyclopropyl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95764095
[1-[6-[1-(3-chloro-4-fluorophenyl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133298672
[1-(6-ethylpyrimidin-4-yl)azepan-2-yl]methanol
CID 116636939
[1-[6-[(1-benzylpiperidin-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133299300
2-[(6-cyclopentylpyrimidin-4-yl)amino]propanoic acid
CID 126848139

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid (CID 122049394) is (2S)-2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid is C[C@H](Nc1cc(N2CCCCC2CO)ncn1)C(=O)O.
What is the InChIKey of (2S)-2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is GTKCDQNRMXAEEH-RGURZIINSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-9(13(19)20)16-11-6-12(15-8-14-11)17-5-3-2-4-10(17)7-18/h6,8-10,18H,2-5,7H2,1H3,(H,19,20)(H,14,15,16)/t9-,10?/m0/s1.
What are the key properties of (2S)-2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid?
(2S)-2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 280.33 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 122049394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).