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

C21H23ClN4O4 — CID 155523154

IUPAC2-[3-[3-(2,6-diamino-5-phenylpyrimidin-4-yl)propoxy]phenoxy]acetic acid;hydrochloride
SMILESCl.Nc1nc(N)c(-c2ccccc2)c(CCCOc2cccc(OCC(=O)O)c2)n1
InChIInChI=1S/C21H22N4O4.ClH/c22-20-19(14-6-2-1-3-7-14)17(24-21(23)25-20)10-5-11-28-15-8-4-9-16(12-15)29-13-18(26)27;/h1-4,6-9,12H,5,10-11,13H2,(H,26,27)(H4,22,23,24,25);1H
InChIKeyKHKUNYNOUCKVAH-UHFFFAOYSA-N
MW430.89 g/mol
LogP3.20
Rot. Bonds9

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

2-[3-[3-(2,6-diamino-5-phenylpyrimidin-4-yl)propoxy]phenoxy]acetic acid;hydrochloride (PubChem CID 155523154) has the molecular formula C21H23ClN4O4 and a molecular weight of 430.89 g/mol. Its IUPAC name is 2-[3-[3-(2,6-diamino-5-phenylpyrimidin-4-yl)propoxy]phenoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-[3-(2,6-diamino-5-phenylpyrimidin-4-yl)propoxy]phenoxy]acetic acid;hydrochloride
PubChem CID155523154
Molecular FormulaC21H23ClN4O4
Molecular Weight430.89 g/mol
Exact Mass430.14
IUPAC Name2-[3-[3-(2,6-diamino-5-phenylpyrimidin-4-yl)propoxy]phenoxy]acetic acid;hydrochloride
SMILESCl.Nc1nc(N)c(-c2ccccc2)c(CCCOc2cccc(OCC(=O)O)c2)n1
InChIInChI=1S/C21H22N4O4.ClH/c22-20-19(14-6-2-1-3-7-14)17(24-21(23)25-20)10-5-11-28-15-8-4-9-16(12-15)29-13-18(26)27;/h1-4,6-9,12H,5,10-11,13H2,(H,26,27)(H4,22,23,24,25);1H
InChIKeyKHKUNYNOUCKVAH-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
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-[3-(2,6-diamino-5-phenylpyrimidin-4-yl)propoxy]phenoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[3-[3-(2,6-diamino-5-phenylpyrimidin-4-yl)propoxy]phenoxy]acetic acid;hydrochloride (CID 155523154) is 2-[3-[3-(2,6-diamino-5-phenylpyrimidin-4-yl)propoxy]phenoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[3-[3-(2,6-diamino-5-phenylpyrimidin-4-yl)propoxy]phenoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[3-[3-(2,6-diamino-5-phenylpyrimidin-4-yl)propoxy]phenoxy]acetic acid;hydrochloride is Cl.Nc1nc(N)c(-c2ccccc2)c(CCCOc2cccc(OCC(=O)O)c2)n1.
What is the InChIKey of 2-[3-[3-(2,6-diamino-5-phenylpyrimidin-4-yl)propoxy]phenoxy]acetic acid;hydrochloride?
The InChIKey is KHKUNYNOUCKVAH-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)10-5-11-28-15-8-4-9-16(12-15)29-13-18(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 2-[3-[3-(2,6-diamino-5-phenylpyrimidin-4-yl)propoxy]phenoxy]acetic acid;hydrochloride?
2-[3-[3-(2,6-diamino-5-phenylpyrimidin-4-yl)propoxy]phenoxy]acetic acid;hydrochloride has a molecular weight of 430.89 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2,6-diamino-5-phenylpyrimidin-4-yl)propoxy]phenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 155523154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).