3-[[(6-methoxy-2-methylpyrimidin-4-yl)amino]methyl]pentanoic acid

C12H19N3O3 — CID 81065620

IUPAC3-[[(6-methoxy-2-methylpyrimidin-4-yl)amino]methyl]pentanoic acid
SMILESCCC(CNc1cc(OC)nc(C)n1)CC(=O)O
InChIInChI=1S/C12H19N3O3/c1-4-9(5-12(16)17)7-13-10-6-11(18-3)15-8(2)14-10/h6,9H,4-5,7H2,1-3H3,(H,16,17)(H,13,14,15)
InChIKeyZDSMTWZAMZAIIG-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.71
Rot. Bonds7

About 3-[[(6-methoxy-2-methylpyrimidin-4-yl)amino]methyl]pentanoic acid

3-[[(6-methoxy-2-methylpyrimidin-4-yl)amino]methyl]pentanoic acid (PubChem CID 81065620) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[[(6-methoxy-2-methylpyrimidin-4-yl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(6-methoxy-2-methylpyrimidin-4-yl)amino]methyl]pentanoic acid
PubChem CID81065620
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-[[(6-methoxy-2-methylpyrimidin-4-yl)amino]methyl]pentanoic acid
SMILESCCC(CNc1cc(OC)nc(C)n1)CC(=O)O
InChIInChI=1S/C12H19N3O3/c1-4-9(5-12(16)17)7-13-10-6-11(18-3)15-8(2)14-10/h6,9H,4-5,7H2,1-3H3,(H,16,17)(H,13,14,15)
InChIKeyZDSMTWZAMZAIIG-UHFFFAOYSA-N
XLogP1.71
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(6-methoxy-2-methylpyrimidin-4-yl)amino]methyl]pentanoic acid?
The IUPAC name of 3-[[(6-methoxy-2-methylpyrimidin-4-yl)amino]methyl]pentanoic acid (CID 81065620) is 3-[[(6-methoxy-2-methylpyrimidin-4-yl)amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(6-methoxy-2-methylpyrimidin-4-yl)amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(6-methoxy-2-methylpyrimidin-4-yl)amino]methyl]pentanoic acid is CCC(CNc1cc(OC)nc(C)n1)CC(=O)O.
What is the InChIKey of 3-[[(6-methoxy-2-methylpyrimidin-4-yl)amino]methyl]pentanoic acid?
The InChIKey is ZDSMTWZAMZAIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-9(5-12(16)17)7-13-10-6-11(18-3)15-8(2)14-10/h6,9H,4-5,7H2,1-3H3,(H,16,17)(H,13,14,15).
What are the key properties of 3-[[(6-methoxy-2-methylpyrimidin-4-yl)amino]methyl]pentanoic acid?
3-[[(6-methoxy-2-methylpyrimidin-4-yl)amino]methyl]pentanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-methoxy-2-methylpyrimidin-4-yl)amino]methyl]pentanoic acid is sourced from PubChem (CID 81065620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).