2-methyl-3-[methyl-(6-phenylmethoxypyrimidin-4-yl)amino]propanoic acid

C16H19N3O3 — CID 122064665

IUPAC2-methyl-3-[methyl-(6-phenylmethoxypyrimidin-4-yl)amino]propanoic acid
SMILESCC(CN(C)c1cc(OCc2ccccc2)ncn1)C(=O)O
InChIInChI=1S/C16H19N3O3/c1-12(16(20)21)9-19(2)14-8-15(18-11-17-14)22-10-13-6-4-3-5-7-13/h3-8,11-12H,9-10H2,1-2H3,(H,20,21)
InChIKeyLTQCFKFAGWXEOV-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.21
Rot. Bonds7

About 2-methyl-3-[methyl-(6-phenylmethoxypyrimidin-4-yl)amino]propanoic acid

2-methyl-3-[methyl-(6-phenylmethoxypyrimidin-4-yl)amino]propanoic acid (PubChem CID 122064665) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(6-phenylmethoxypyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-(6-phenylmethoxypyrimidin-4-yl)amino]propanoic acid
PubChem CID122064665
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2-methyl-3-[methyl-(6-phenylmethoxypyrimidin-4-yl)amino]propanoic acid
SMILESCC(CN(C)c1cc(OCc2ccccc2)ncn1)C(=O)O
InChIInChI=1S/C16H19N3O3/c1-12(16(20)21)9-19(2)14-8-15(18-11-17-14)22-10-13-6-4-3-5-7-13/h3-8,11-12H,9-10H2,1-2H3,(H,20,21)
InChIKeyLTQCFKFAGWXEOV-UHFFFAOYSA-N
XLogP2.21
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[methyl-(6-propoxypyrimidin-4-yl)amino]propanoic acid
CID 66333588
methyl 2-methyl-3-[methyl-(6-propoxypyrimidin-4-yl)amino]propanoate
CID 66331782
3-[[6-(2,3-dihydroindol-1-yl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid
CID 122064676
2-methyl-3-[methyl-(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]propanoic acid
CID 122064992
3-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpropanoic acid
CID 122064988
(2R)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253746
(2S)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253745
benzyl 2-methyl-3-(N-methylanilino)propanoate
CID 106484216
methyl 3-[(6-aminopyrimidin-4-yl)-methylamino]-2-methylpropanoate
CID 114561911
4-methyl-4-[(6-phenylmethoxypyrimidin-4-yl)amino]pentanoic acid
CID 122059012
2-[methyl-(6-propoxypyrimidin-4-yl)amino]acetic acid
CID 66333585
(2S)-2-methyl-3-[methyl-(5-phenylpyrimidin-4-yl)amino]propanoic acid
CID 164637169

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(6-phenylmethoxypyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-(6-phenylmethoxypyrimidin-4-yl)amino]propanoic acid (CID 122064665) is 2-methyl-3-[methyl-(6-phenylmethoxypyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-(6-phenylmethoxypyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-(6-phenylmethoxypyrimidin-4-yl)amino]propanoic acid is CC(CN(C)c1cc(OCc2ccccc2)ncn1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-(6-phenylmethoxypyrimidin-4-yl)amino]propanoic acid?
The InChIKey is LTQCFKFAGWXEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-12(16(20)21)9-19(2)14-8-15(18-11-17-14)22-10-13-6-4-3-5-7-13/h3-8,11-12H,9-10H2,1-2H3,(H,20,21).
What are the key properties of 2-methyl-3-[methyl-(6-phenylmethoxypyrimidin-4-yl)amino]propanoic acid?
2-methyl-3-[methyl-(6-phenylmethoxypyrimidin-4-yl)amino]propanoic acid has a molecular weight of 301.35 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(6-phenylmethoxypyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 122064665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).