3-[2-[3-(2,4-diamino-6-pentylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid

C21H30N4O4 — CID 169452178

IUPAC3-[2-[3-(2,4-diamino-6-pentylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid
SMILESCCCCCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)O
InChIInChI=1S/C21H30N4O4/c1-2-3-4-9-16-19(20(22)25-21(23)24-16)29-14-7-13-28-17-10-6-5-8-15(17)11-12-18(26)27/h5-6,8,10H,2-4,7,9,11-14H2,1H3,(H,26,27)(H4,22,23,24,25)
InChIKeyDLJJCGFJECSXLF-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.24
Rot. Bonds13

About 3-[2-[3-(2,4-diamino-6-pentylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid

3-[2-[3-(2,4-diamino-6-pentylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid (PubChem CID 169452178) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[2-[3-(2,4-diamino-6-pentylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-(2,4-diamino-6-pentylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid
PubChem CID169452178
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name3-[2-[3-(2,4-diamino-6-pentylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid
SMILESCCCCCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)O
InChIInChI=1S/C21H30N4O4/c1-2-3-4-9-16-19(20(22)25-21(23)24-16)29-14-7-13-28-17-10-6-5-8-15(17)11-12-18(26)27/h5-6,8,10H,2-4,7,9,11-14H2,1H3,(H,26,27)(H4,22,23,24,25)
InChIKeyDLJJCGFJECSXLF-UHFFFAOYSA-N
XLogP3.24
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(2,4-diamino-6-pentylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[3-(2,4-diamino-6-pentylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid (CID 169452178) is 3-[2-[3-(2,4-diamino-6-pentylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[3-(2,4-diamino-6-pentylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[3-(2,4-diamino-6-pentylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid is CCCCCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)O.
What is the InChIKey of 3-[2-[3-(2,4-diamino-6-pentylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid?
The InChIKey is DLJJCGFJECSXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-2-3-4-9-16-19(20(22)25-21(23)24-16)29-14-7-13-28-17-10-6-5-8-15(17)11-12-18(26)27/h5-6,8,10H,2-4,7,9,11-14H2,1H3,(H,26,27)(H4,22,23,24,25).
What are the key properties of 3-[2-[3-(2,4-diamino-6-pentylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid?
3-[2-[3-(2,4-diamino-6-pentylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid has a molecular weight of 402.50 g/mol, XLogP of 3.24, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(2,4-diamino-6-pentylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid is sourced from PubChem (CID 169452178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).