4-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]butanoic acid;hydrochloride

C23H26Cl2N4O4 — CID 155528668

IUPAC4-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]butanoic acid;hydrochloride
SMILESCl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOc2cccc(OCCCC(=O)O)c2)n1
InChIInChI=1S/C23H25ClN4O4.ClH/c24-16-6-1-5-15(13-16)21-19(27-23(26)28-22(21)25)9-3-11-31-17-7-2-8-18(14-17)32-12-4-10-20(29)30;/h1-2,5-8,13-14H,3-4,9-12H2,(H,29,30)(H4,25,26,27,28);1H
InChIKeyKROUHIYUJNRMOF-UHFFFAOYSA-N
MW493.39 g/mol
LogP4.64
Rot. Bonds11

About 4-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]butanoic acid;hydrochloride

4-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]butanoic acid;hydrochloride (PubChem CID 155528668) has the molecular formula C23H26Cl2N4O4 and a molecular weight of 493.39 g/mol. Its IUPAC name is 4-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]butanoic acid;hydrochloride
PubChem CID155528668
Molecular FormulaC23H26Cl2N4O4
Molecular Weight493.39 g/mol
Exact Mass492.13
IUPAC Name4-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]butanoic acid;hydrochloride
SMILESCl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOc2cccc(OCCCC(=O)O)c2)n1
InChIInChI=1S/C23H25ClN4O4.ClH/c24-16-6-1-5-15(13-16)21-19(27-23(26)28-22(21)25)9-3-11-31-17-7-2-8-18(14-17)32-12-4-10-20(29)30;/h1-2,5-8,13-14H,3-4,9-12H2,(H,29,30)(H4,25,26,27,28);1H
InChIKeyKROUHIYUJNRMOF-UHFFFAOYSA-N
XLogP4.64
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 54.64
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 4-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]butanoic acid;hydrochloride?
The IUPAC name of 4-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]butanoic acid;hydrochloride (CID 155528668) is 4-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]butanoic acid;hydrochloride.
What is the SMILES notation for 4-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]butanoic acid;hydrochloride?
The canonical SMILES for 4-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]butanoic acid;hydrochloride is Cl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOc2cccc(OCCCC(=O)O)c2)n1.
What is the InChIKey of 4-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]butanoic acid;hydrochloride?
The InChIKey is KROUHIYUJNRMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4.ClH/c24-16-6-1-5-15(13-16)21-19(27-23(26)28-22(21)25)9-3-11-31-17-7-2-8-18(14-17)32-12-4-10-20(29)30;/h1-2,5-8,13-14H,3-4,9-12H2,(H,29,30)(H4,25,26,27,28);1H.
What are the key properties of 4-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]butanoic acid;hydrochloride?
4-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]butanoic acid;hydrochloride has a molecular weight of 493.39 g/mol, XLogP of 4.64, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]butanoic acid;hydrochloride is sourced from PubChem (CID 155528668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).