4-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]butanoic acid;hydrochloride

C21H23ClN4O4 — CID 155515034

IUPAC4-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]butanoic acid;hydrochloride
SMILESCl.Nc1nc(N)c(-c2ccccc2)c(COc2cccc(OCCCC(=O)O)c2)n1
InChIInChI=1S/C21H22N4O4.ClH/c22-20-19(14-6-2-1-3-7-14)17(24-21(23)25-20)13-29-16-9-4-8-15(12-16)28-11-5-10-18(26)27;/h1-4,6-9,12H,5,10-11,13H2,(H,26,27)(H4,22,23,24,25);1H
InChIKeyFLVVTKPZIUFDBG-UHFFFAOYSA-N
MW430.89 g/mol
LogP3.55
Rot. Bonds9

About 4-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]butanoic acid;hydrochloride

4-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]butanoic acid;hydrochloride (PubChem CID 155515034) has the molecular formula C21H23ClN4O4 and a molecular weight of 430.89 g/mol. Its IUPAC name is 4-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]butanoic acid;hydrochloride
PubChem CID155515034
Molecular FormulaC21H23ClN4O4
Molecular Weight430.89 g/mol
Exact Mass430.14
IUPAC Name4-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]butanoic acid;hydrochloride
SMILESCl.Nc1nc(N)c(-c2ccccc2)c(COc2cccc(OCCCC(=O)O)c2)n1
InChIInChI=1S/C21H22N4O4.ClH/c22-20-19(14-6-2-1-3-7-14)17(24-21(23)25-20)13-29-16-9-4-8-15(12-16)28-11-5-10-18(26)27;/h1-4,6-9,12H,5,10-11,13H2,(H,26,27)(H4,22,23,24,25);1H
InChIKeyFLVVTKPZIUFDBG-UHFFFAOYSA-N
XLogP3.55
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]butanoic acid;hydrochloride 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 4-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]butanoic acid;hydrochloride?
The IUPAC name of 4-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]butanoic acid;hydrochloride (CID 155515034) is 4-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]butanoic acid;hydrochloride.
What is the SMILES notation for 4-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]butanoic acid;hydrochloride?
The canonical SMILES for 4-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]butanoic acid;hydrochloride is Cl.Nc1nc(N)c(-c2ccccc2)c(COc2cccc(OCCCC(=O)O)c2)n1.
What is the InChIKey of 4-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]butanoic acid;hydrochloride?
The InChIKey is FLVVTKPZIUFDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4.ClH/c22-20-19(14-6-2-1-3-7-14)17(24-21(23)25-20)13-29-16-9-4-8-15(12-16)28-11-5-10-18(26)27;/h1-4,6-9,12H,5,10-11,13H2,(H,26,27)(H4,22,23,24,25);1H.
What are the key properties of 4-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]butanoic acid;hydrochloride?
4-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]butanoic acid;hydrochloride has a molecular weight of 430.89 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,6-diamino-5-phenylpyrimidin-4-yl)methoxy]phenoxy]butanoic acid;hydrochloride is sourced from PubChem (CID 155515034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).