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

C23H27ClN4O4 — CID 155567131

IUPAC4-[3-[3-(2,6-diamino-5-phenylpyrimidin-4-yl)propoxy]phenoxy]butanoic acid;hydrochloride
SMILESCl.Nc1nc(N)c(-c2ccccc2)c(CCCOc2cccc(OCCCC(=O)O)c2)n1
InChIInChI=1S/C23H26N4O4.ClH/c24-22-21(16-7-2-1-3-8-16)19(26-23(25)27-22)11-5-13-30-17-9-4-10-18(15-17)31-14-6-12-20(28)29;/h1-4,7-10,15H,5-6,11-14H2,(H,28,29)(H4,24,25,26,27);1H
InChIKeyMGULVEZYIYOSEV-UHFFFAOYSA-N
MW458.95 g/mol
LogP3.98
Rot. Bonds11

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

4-[3-[3-(2,6-diamino-5-phenylpyrimidin-4-yl)propoxy]phenoxy]butanoic acid;hydrochloride (PubChem CID 155567131) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is 4-[3-[3-(2,6-diamino-5-phenylpyrimidin-4-yl)propoxy]phenoxy]butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-[3-[3-(2,6-diamino-5-phenylpyrimidin-4-yl)propoxy]phenoxy]butanoic acid;hydrochloride
PubChem CID155567131
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC Name4-[3-[3-(2,6-diamino-5-phenylpyrimidin-4-yl)propoxy]phenoxy]butanoic acid;hydrochloride
SMILESCl.Nc1nc(N)c(-c2ccccc2)c(CCCOc2cccc(OCCCC(=O)O)c2)n1
InChIInChI=1S/C23H26N4O4.ClH/c24-22-21(16-7-2-1-3-8-16)19(26-23(25)27-22)11-5-13-30-17-9-4-10-18(15-17)31-14-6-12-20(28)29;/h1-4,7-10,15H,5-6,11-14H2,(H,28,29)(H4,24,25,26,27);1H
InChIKeyMGULVEZYIYOSEV-UHFFFAOYSA-N
XLogP3.98
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.98
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-phenylpyrimidin-4-yl)propoxy]phenoxy]butanoic acid;hydrochloride?
The IUPAC name of 4-[3-[3-(2,6-diamino-5-phenylpyrimidin-4-yl)propoxy]phenoxy]butanoic acid;hydrochloride (CID 155567131) is 4-[3-[3-(2,6-diamino-5-phenylpyrimidin-4-yl)propoxy]phenoxy]butanoic acid;hydrochloride.
What is the SMILES notation for 4-[3-[3-(2,6-diamino-5-phenylpyrimidin-4-yl)propoxy]phenoxy]butanoic acid;hydrochloride?
The canonical SMILES for 4-[3-[3-(2,6-diamino-5-phenylpyrimidin-4-yl)propoxy]phenoxy]butanoic acid;hydrochloride is Cl.Nc1nc(N)c(-c2ccccc2)c(CCCOc2cccc(OCCCC(=O)O)c2)n1.
What is the InChIKey of 4-[3-[3-(2,6-diamino-5-phenylpyrimidin-4-yl)propoxy]phenoxy]butanoic acid;hydrochloride?
The InChIKey is MGULVEZYIYOSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4.ClH/c24-22-21(16-7-2-1-3-8-16)19(26-23(25)27-22)11-5-13-30-17-9-4-10-18(15-17)31-14-6-12-20(28)29;/h1-4,7-10,15H,5-6,11-14H2,(H,28,29)(H4,24,25,26,27);1H.
What are the key properties of 4-[3-[3-(2,6-diamino-5-phenylpyrimidin-4-yl)propoxy]phenoxy]butanoic acid;hydrochloride?
4-[3-[3-(2,6-diamino-5-phenylpyrimidin-4-yl)propoxy]phenoxy]butanoic acid;hydrochloride has a molecular weight of 458.95 g/mol, XLogP of 3.98, 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-phenylpyrimidin-4-yl)propoxy]phenoxy]butanoic acid;hydrochloride is sourced from PubChem (CID 155567131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).