3-[2-amino-6-(1-hydroxyhexan-3-ylamino)-5-methoxypyrimidin-4-yl]propanoic acid

C14H24N4O4 — CID 134572410

IUPAC3-[2-amino-6-(1-hydroxyhexan-3-ylamino)-5-methoxypyrimidin-4-yl]propanoic acid
SMILESCCCC(CCO)Nc1nc(N)nc(CCC(=O)O)c1OC
InChIInChI=1S/C14H24N4O4/c1-3-4-9(7-8-19)16-13-12(22-2)10(5-6-11(20)21)17-14(15)18-13/h9,19H,3-8H2,1-2H3,(H,20,21)(H3,15,16,17,18)
InChIKeyJPGUHEAHISLZBM-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.05
Rot. Bonds10

About 3-[2-amino-6-(1-hydroxyhexan-3-ylamino)-5-methoxypyrimidin-4-yl]propanoic acid

3-[2-amino-6-(1-hydroxyhexan-3-ylamino)-5-methoxypyrimidin-4-yl]propanoic acid (PubChem CID 134572410) has the molecular formula C14H24N4O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[2-amino-6-(1-hydroxyhexan-3-ylamino)-5-methoxypyrimidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-amino-6-(1-hydroxyhexan-3-ylamino)-5-methoxypyrimidin-4-yl]propanoic acid
PubChem CID134572410
Molecular FormulaC14H24N4O4
Molecular Weight312.37 g/mol
Exact Mass312.18
IUPAC Name3-[2-amino-6-(1-hydroxyhexan-3-ylamino)-5-methoxypyrimidin-4-yl]propanoic acid
SMILESCCCC(CCO)Nc1nc(N)nc(CCC(=O)O)c1OC
InChIInChI=1S/C14H24N4O4/c1-3-4-9(7-8-19)16-13-12(22-2)10(5-6-11(20)21)17-14(15)18-13/h9,19H,3-8H2,1-2H3,(H,20,21)(H3,15,16,17,18)
InChIKeyJPGUHEAHISLZBM-UHFFFAOYSA-N
XLogP1.05
TPSA130.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-(1-hydroxyhexan-3-ylamino)-5-methoxypyrimidin-4-yl]propanoic acid?
The IUPAC name of 3-[2-amino-6-(1-hydroxyhexan-3-ylamino)-5-methoxypyrimidin-4-yl]propanoic acid (CID 134572410) is 3-[2-amino-6-(1-hydroxyhexan-3-ylamino)-5-methoxypyrimidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-amino-6-(1-hydroxyhexan-3-ylamino)-5-methoxypyrimidin-4-yl]propanoic acid?
The canonical SMILES for 3-[2-amino-6-(1-hydroxyhexan-3-ylamino)-5-methoxypyrimidin-4-yl]propanoic acid is CCCC(CCO)Nc1nc(N)nc(CCC(=O)O)c1OC.
What is the InChIKey of 3-[2-amino-6-(1-hydroxyhexan-3-ylamino)-5-methoxypyrimidin-4-yl]propanoic acid?
The InChIKey is JPGUHEAHISLZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O4/c1-3-4-9(7-8-19)16-13-12(22-2)10(5-6-11(20)21)17-14(15)18-13/h9,19H,3-8H2,1-2H3,(H,20,21)(H3,15,16,17,18).
What are the key properties of 3-[2-amino-6-(1-hydroxyhexan-3-ylamino)-5-methoxypyrimidin-4-yl]propanoic acid?
3-[2-amino-6-(1-hydroxyhexan-3-ylamino)-5-methoxypyrimidin-4-yl]propanoic acid has a molecular weight of 312.37 g/mol, XLogP of 1.05, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-(1-hydroxyhexan-3-ylamino)-5-methoxypyrimidin-4-yl]propanoic acid is sourced from PubChem (CID 134572410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).