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

C15H24N4O3 — CID 122064774

IUPAC3-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)c1cc(N2CCCCC2CO)ncn1)C(=O)O
InChIInChI=1S/C15H24N4O3/c1-11(15(21)22)8-18(2)13-7-14(17-10-16-13)19-6-4-3-5-12(19)9-20/h7,10-12,20H,3-6,8-9H2,1-2H3,(H,21,22)
InChIKeyVUIPQCXCVUEGFO-UHFFFAOYSA-N
MW308.38 g/mol
LogP0.98
Rot. Bonds6

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

3-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid (PubChem CID 122064774) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid
PubChem CID122064774
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name3-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)c1cc(N2CCCCC2CO)ncn1)C(=O)O
InChIInChI=1S/C15H24N4O3/c1-11(15(21)22)8-18(2)13-7-14(17-10-16-13)19-6-4-3-5-12(19)9-20/h7,10-12,20H,3-6,8-9H2,1-2H3,(H,21,22)
InChIKeyVUIPQCXCVUEGFO-UHFFFAOYSA-N
XLogP0.98
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[6-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 115265310
2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid
CID 122048649
2-methyl-3-[methyl-(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]propanoic acid
CID 122064992
2-[[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-methylamino]-N-methylacetamide
CID 98767103
(2S)-2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
CID 122049394
[1-[6-[(4-ethylphenyl)methyl-methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 86933300
[(2R)-1-[6-[2-(2-methoxyphenyl)ethyl-methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95764108
[1-[6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133432045
2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]acetic acid
CID 122047255
[(2S)-1-[6-[furan-3-ylmethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 98767127
3-[[6-(2,3-dihydroindol-1-yl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid
CID 122064676
4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 95763946

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid (CID 122064774) is 3-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid is CC(CN(C)c1cc(N2CCCCC2CO)ncn1)C(=O)O.
What is the InChIKey of 3-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid?
The InChIKey is VUIPQCXCVUEGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-11(15(21)22)8-18(2)13-7-14(17-10-16-13)19-6-4-3-5-12(19)9-20/h7,10-12,20H,3-6,8-9H2,1-2H3,(H,21,22).
What are the key properties of 3-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid?
3-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid has a molecular weight of 308.38 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122064774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).