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

C24H28Cl2N4O4 — CID 155529285

IUPAC4-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]butanoic acid;hydrochloride
SMILESCl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCCOc2cccc(OCCCC(=O)O)c2)n1
InChIInChI=1S/C24H27ClN4O4.ClH/c25-17-7-3-6-16(14-17)22-20(28-24(27)29-23(22)26)10-1-2-12-32-18-8-4-9-19(15-18)33-13-5-11-21(30)31;/h3-4,6-9,14-15H,1-2,5,10-13H2,(H,30,31)(H4,26,27,28,29);1H
InChIKeyGIJIXUSQXSCXQP-UHFFFAOYSA-N
MW507.42 g/mol
LogP5.03
Rot. Bonds12

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

4-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]butanoic acid;hydrochloride (PubChem CID 155529285) has the molecular formula C24H28Cl2N4O4 and a molecular weight of 507.42 g/mol. Its IUPAC name is 4-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]butanoic acid;hydrochloride
PubChem CID155529285
Molecular FormulaC24H28Cl2N4O4
Molecular Weight507.42 g/mol
Exact Mass506.15
IUPAC Name4-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]butanoic acid;hydrochloride
SMILESCl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCCOc2cccc(OCCCC(=O)O)c2)n1
InChIInChI=1S/C24H27ClN4O4.ClH/c25-17-7-3-6-16(14-17)22-20(28-24(27)29-23(22)26)10-1-2-12-32-18-8-4-9-19(15-18)33-13-5-11-21(30)31;/h3-4,6-9,14-15H,1-2,5,10-13H2,(H,30,31)(H4,26,27,28,29);1H
InChIKeyGIJIXUSQXSCXQP-UHFFFAOYSA-N
XLogP5.03
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.42
LogP ≤ 55.03
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-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]butanoic acid;hydrochloride?
The IUPAC name of 4-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]butanoic acid;hydrochloride (CID 155529285) is 4-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]butanoic acid;hydrochloride.
What is the SMILES notation for 4-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]butanoic acid;hydrochloride?
The canonical SMILES for 4-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]butanoic acid;hydrochloride is Cl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCCOc2cccc(OCCCC(=O)O)c2)n1.
What is the InChIKey of 4-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]butanoic acid;hydrochloride?
The InChIKey is GIJIXUSQXSCXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4.ClH/c25-17-7-3-6-16(14-17)22-20(28-24(27)29-23(22)26)10-1-2-12-32-18-8-4-9-19(15-18)33-13-5-11-21(30)31;/h3-4,6-9,14-15H,1-2,5,10-13H2,(H,30,31)(H4,26,27,28,29);1H.
What are the key properties of 4-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]butanoic acid;hydrochloride?
4-[3-[4-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]butanoic acid;hydrochloride has a molecular weight of 507.42 g/mol, XLogP of 5.03, 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-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]butanoic acid;hydrochloride is sourced from PubChem (CID 155529285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).