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

C13H20N4O3 — CID 122048649

IUPAC2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)c1cc(N2CCCC2CO)ncn1
InChIInChI=1S/C13H20N4O3/c1-9(13(19)20)16(2)11-6-12(15-8-14-11)17-5-3-4-10(17)7-18/h6,8-10,18H,3-5,7H2,1-2H3,(H,19,20)
InChIKeyVMJDVWBQDNLOGP-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.35
Rot. Bonds5

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

2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid (PubChem CID 122048649) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid
PubChem CID122048649
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)c1cc(N2CCCC2CO)ncn1
InChIInChI=1S/C13H20N4O3/c1-9(13(19)20)16(2)11-6-12(15-8-14-11)17-5-3-4-10(17)7-18/h6,8-10,18H,3-5,7H2,1-2H3,(H,19,20)
InChIKeyVMJDVWBQDNLOGP-UHFFFAOYSA-N
XLogP0.35
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid
CID 122064774
[1-[6-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 115265310
2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid
CID 120964085
2-[[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-methylamino]-N-methylacetamide
CID 98767103
4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 95763946
(2S)-2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
CID 122049394
6-[2-(2-aminoethyl)pyrrolidin-1-yl]-N-methyl-N-propan-2-ylpyrimidin-4-amine
CID 115265368
[1-[6-[(4-ethylphenyl)methyl-methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 86933300
[1-[6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133432045
[(2S)-1-[6-[furan-3-ylmethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 98767127
[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 80795011
[1-(6-propylpyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 61409380

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid?
The IUPAC name of 2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid (CID 122048649) is 2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid is CC(C(=O)O)N(C)c1cc(N2CCCC2CO)ncn1.
What is the InChIKey of 2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid?
The InChIKey is VMJDVWBQDNLOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-9(13(19)20)16(2)11-6-12(15-8-14-11)17-5-3-4-10(17)7-18/h6,8-10,18H,3-5,7H2,1-2H3,(H,19,20).
What are the key properties of 2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid?
2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid has a molecular weight of 280.33 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-methylamino]propanoic acid is sourced from PubChem (CID 122048649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).