7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]heptanoic acid

C19H26N4O3 — CID 504027

IUPAC7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]heptanoic acid
SMILESCOc1ccc(CCCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C19H26N4O3/c1-26-16-9-8-13(6-4-2-3-5-7-17(24)25)10-14(16)11-15-12-22-19(21)23-18(15)20/h8-10,12H,2-7,11H2,1H3,(H,24,25)(H4,20,21,22,23)
InChIKeyPFSOPZHDFBSZSZ-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.82
Rot. Bonds10

About 7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]heptanoic acid

7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]heptanoic acid (PubChem CID 504027) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]heptanoic acid.

Molecular Properties

Compound Name7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]heptanoic acid
PubChem CID504027
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]heptanoic acid
SMILESCOc1ccc(CCCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C19H26N4O3/c1-26-16-9-8-13(6-4-2-3-5-7-17(24)25)10-14(16)11-15-12-22-19(21)23-18(15)20/h8-10,12H,2-7,11H2,1H3,(H,24,25)(H4,20,21,22,23)
InChIKeyPFSOPZHDFBSZSZ-UHFFFAOYSA-N
XLogP2.82
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]heptanoic acid?
The IUPAC name of 7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]heptanoic acid (CID 504027) is 7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]heptanoic acid.
What is the SMILES notation for 7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]heptanoic acid?
The canonical SMILES for 7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]heptanoic acid is COc1ccc(CCCCCCC(=O)O)cc1Cc1cnc(N)nc1N.
What is the InChIKey of 7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]heptanoic acid?
The InChIKey is PFSOPZHDFBSZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-26-16-9-8-13(6-4-2-3-5-7-17(24)25)10-14(16)11-15-12-22-19(21)23-18(15)20/h8-10,12H,2-7,11H2,1H3,(H,24,25)(H4,20,21,22,23).
What are the key properties of 7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]heptanoic acid?
7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]heptanoic acid has a molecular weight of 358.44 g/mol, XLogP of 2.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]heptanoic acid is sourced from PubChem (CID 504027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).