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

C12H19N3O3 — CID 66333588

IUPAC2-methyl-3-[methyl-(6-propoxypyrimidin-4-yl)amino]propanoic acid
SMILESCCCOc1cc(N(C)CC(C)C(=O)O)ncn1
InChIInChI=1S/C12H19N3O3/c1-4-5-18-11-6-10(13-8-14-11)15(3)7-9(2)12(16)17/h6,8-9H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyIXYYDRQKSRWZER-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.42
Rot. Bonds7

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

2-methyl-3-[methyl-(6-propoxypyrimidin-4-yl)amino]propanoic acid (PubChem CID 66333588) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(6-propoxypyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-(6-propoxypyrimidin-4-yl)amino]propanoic acid
PubChem CID66333588
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-methyl-3-[methyl-(6-propoxypyrimidin-4-yl)amino]propanoic acid
SMILESCCCOc1cc(N(C)CC(C)C(=O)O)ncn1
InChIInChI=1S/C12H19N3O3/c1-4-5-18-11-6-10(13-8-14-11)15(3)7-9(2)12(16)17/h6,8-9H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyIXYYDRQKSRWZER-UHFFFAOYSA-N
XLogP1.42
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(6-propoxypyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-(6-propoxypyrimidin-4-yl)amino]propanoic acid (CID 66333588) is 2-methyl-3-[methyl-(6-propoxypyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-(6-propoxypyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-(6-propoxypyrimidin-4-yl)amino]propanoic acid is CCCOc1cc(N(C)CC(C)C(=O)O)ncn1.
What is the InChIKey of 2-methyl-3-[methyl-(6-propoxypyrimidin-4-yl)amino]propanoic acid?
The InChIKey is IXYYDRQKSRWZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-5-18-11-6-10(13-8-14-11)15(3)7-9(2)12(16)17/h6,8-9H,4-5,7H2,1-3H3,(H,16,17).
What are the key properties of 2-methyl-3-[methyl-(6-propoxypyrimidin-4-yl)amino]propanoic acid?
2-methyl-3-[methyl-(6-propoxypyrimidin-4-yl)amino]propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.42, 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-propoxypyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 66333588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).