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

C22H25ClN4O4 — CID 155567297

IUPAC2-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]acetic acid;hydrochloride
SMILESCl.Nc1nc(N)c(-c2ccccc2)c(CCCCOc2cccc(OCC(=O)O)c2)n1
InChIInChI=1S/C22H24N4O4.ClH/c23-21-20(15-7-2-1-3-8-15)18(25-22(24)26-21)11-4-5-12-29-16-9-6-10-17(13-16)30-14-19(27)28;/h1-3,6-10,13H,4-5,11-12,14H2,(H,27,28)(H4,23,24,25,26);1H
InChIKeyJABKJULQEYPFFQ-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.59
Rot. Bonds10

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

2-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]acetic acid;hydrochloride (PubChem CID 155567297) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is 2-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]acetic acid;hydrochloride
PubChem CID155567297
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Name2-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]acetic acid;hydrochloride
SMILESCl.Nc1nc(N)c(-c2ccccc2)c(CCCCOc2cccc(OCC(=O)O)c2)n1
InChIInChI=1S/C22H24N4O4.ClH/c23-21-20(15-7-2-1-3-8-15)18(25-22(24)26-21)11-4-5-12-29-16-9-6-10-17(13-16)30-14-19(27)28;/h1-3,6-10,13H,4-5,11-12,14H2,(H,27,28)(H4,23,24,25,26);1H
InChIKeyJABKJULQEYPFFQ-UHFFFAOYSA-N
XLogP3.59
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.59
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 2-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]acetic acid;hydrochloride (CID 155567297) is 2-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]acetic acid;hydrochloride is Cl.Nc1nc(N)c(-c2ccccc2)c(CCCCOc2cccc(OCC(=O)O)c2)n1.
What is the InChIKey of 2-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]acetic acid;hydrochloride?
The InChIKey is JABKJULQEYPFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4.ClH/c23-21-20(15-7-2-1-3-8-15)18(25-22(24)26-21)11-4-5-12-29-16-9-6-10-17(13-16)30-14-19(27)28;/h1-3,6-10,13H,4-5,11-12,14H2,(H,27,28)(H4,23,24,25,26);1H.
What are the key properties of 2-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]acetic acid;hydrochloride?
2-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]acetic acid;hydrochloride has a molecular weight of 444.92 g/mol, XLogP of 3.59, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 155567297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).