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

C24H29ClN4O4 — CID 155552687

IUPAC4-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]butanoic acid;hydrochloride
SMILESCl.Nc1nc(N)c(-c2ccccc2)c(CCCCOc2cccc(OCCCC(=O)O)c2)n1
InChIInChI=1S/C24H28N4O4.ClH/c25-23-22(17-8-2-1-3-9-17)20(27-24(26)28-23)12-4-5-14-31-18-10-6-11-19(16-18)32-15-7-13-21(29)30;/h1-3,6,8-11,16H,4-5,7,12-15H2,(H,29,30)(H4,25,26,27,28);1H
InChIKeyRMKGZASQRNJAAJ-UHFFFAOYSA-N
MW472.97 g/mol
LogP4.38
Rot. Bonds12

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

4-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]butanoic acid;hydrochloride (PubChem CID 155552687) has the molecular formula C24H29ClN4O4 and a molecular weight of 472.97 g/mol. Its IUPAC name is 4-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]butanoic acid;hydrochloride
PubChem CID155552687
Molecular FormulaC24H29ClN4O4
Molecular Weight472.97 g/mol
Exact Mass472.19
IUPAC Name4-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]butanoic acid;hydrochloride
SMILESCl.Nc1nc(N)c(-c2ccccc2)c(CCCCOc2cccc(OCCCC(=O)O)c2)n1
InChIInChI=1S/C24H28N4O4.ClH/c25-23-22(17-8-2-1-3-9-17)20(27-24(26)28-23)12-4-5-14-31-18-10-6-11-19(16-18)32-15-7-13-21(29)30;/h1-3,6,8-11,16H,4-5,7,12-15H2,(H,29,30)(H4,25,26,27,28);1H
InChIKeyRMKGZASQRNJAAJ-UHFFFAOYSA-N
XLogP4.38
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 54.38
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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Related Compounds

6-(5-phenoxypentyl)-5-phenylpyrimidine-2,4-diamine;hydrochloride
CID 155532752
3-(2,6-diamino-5-phenylpyrimidin-4-yl)propyl acetate
CID 11369668
2-[3-[[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]methoxy]phenoxy]acetic acid;hydrochloride
CID 155561126
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744
9-phenoxynonanoic acid
CID 15887638
4-oxo-4-[3-[3-(4-phenoxybutoxy)phenyl]propoxy]butanoic acid
CID 57013169
6-(3,5-diphenylphenoxy)hexanoic acid
CID 18987245
7-naphthalen-2-yloxyheptanoic acid
CID 39371628
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
6-methyl-5-(4-phenoxybutoxy)pyrimidine-2,4-diamine;hydrate;hydrochloride
CID 44522577
5-[3-(pyridin-2-ylmethoxy)phenyl]pentanoic acid
CID 139922111
4-[3-(2-methylpyrazol-3-yl)phenoxy]butanoic acid
CID 146135655

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]butanoic acid;hydrochloride?
The IUPAC name of 4-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]butanoic acid;hydrochloride (CID 155552687) is 4-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]butanoic acid;hydrochloride.
What is the SMILES notation for 4-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]butanoic acid;hydrochloride?
The canonical SMILES for 4-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]butanoic acid;hydrochloride is Cl.Nc1nc(N)c(-c2ccccc2)c(CCCCOc2cccc(OCCCC(=O)O)c2)n1.
What is the InChIKey of 4-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]butanoic acid;hydrochloride?
The InChIKey is RMKGZASQRNJAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4.ClH/c25-23-22(17-8-2-1-3-9-17)20(27-24(26)28-23)12-4-5-14-31-18-10-6-11-19(16-18)32-15-7-13-21(29)30;/h1-3,6,8-11,16H,4-5,7,12-15H2,(H,29,30)(H4,25,26,27,28);1H.
What are the key properties of 4-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]butanoic acid;hydrochloride?
4-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]butanoic acid;hydrochloride has a molecular weight of 472.97 g/mol, XLogP of 4.38, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]butanoic acid;hydrochloride is sourced from PubChem (CID 155552687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).