2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid

C14H22N4O3 — CID 120964085

IUPAC2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)c1cc(N2CCCC(CO)C2)ncn1
InChIInChI=1S/C14H22N4O3/c1-10(14(20)21)17(2)12-6-13(16-9-15-12)18-5-3-4-11(7-18)8-19/h6,9-11,19H,3-5,7-8H2,1-2H3,(H,20,21)
InChIKeyXORUBXFUNZQXQA-UHFFFAOYSA-N
MW294.36 g/mol
LogP0.59
Rot. Bonds5

About 2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid

2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid (PubChem CID 120964085) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid
PubChem CID120964085
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)c1cc(N2CCCC(CO)C2)ncn1
InChIInChI=1S/C14H22N4O3/c1-10(14(20)21)17(2)12-6-13(16-9-15-12)18-5-3-4-11(7-18)8-19/h6,9-11,19H,3-5,7-8H2,1-2H3,(H,20,21)
InChIKeyXORUBXFUNZQXQA-UHFFFAOYSA-N
XLogP0.59
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid
CID 122048649
2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]ethanol
CID 133381541
[1-[6-(diethylamino)pyrimidin-4-yl]piperidin-3-yl]methanol
CID 66570083
[(3R)-1-[6-(diethylamino)pyrimidin-4-yl]piperidin-3-yl]methanol
CID 86331729
[1-[6-[methyl(2-methylprop-2-enyl)amino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133439246
1-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 120963862
1-[[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopentan-1-ol
CID 138996094
[1-[6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133431923
2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]hexanoic acid
CID 122060266
[1-[6-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133463281
[1-[6-[3-(azepan-1-yl)piperidin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133454449
[1-[6-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133431078

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid?
The IUPAC name of 2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid (CID 120964085) is 2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid is CC(C(=O)O)N(C)c1cc(N2CCCC(CO)C2)ncn1.
What is the InChIKey of 2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid?
The InChIKey is XORUBXFUNZQXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-10(14(20)21)17(2)12-6-13(16-9-15-12)18-5-3-4-11(7-18)8-19/h6,9-11,19H,3-5,7-8H2,1-2H3,(H,20,21).
What are the key properties of 2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid?
2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid has a molecular weight of 294.36 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid is sourced from PubChem (CID 120964085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).