8-anilino-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione

C22H25N5O5 — CID 78212981

IUPAC8-anilino-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCOc1ccc(OCC(O)CN2C(Nc3ccccc3)=NC3C2C(=O)NC(=O)N3C)cc1
InChIInChI=1S/C22H25N5O5/c1-26-19-18(20(29)25-22(26)30)27(21(24-19)23-14-6-4-3-5-7-14)12-15(28)13-32-17-10-8-16(31-2)9-11-17/h3-11,15,18-19,28H,12-13H2,1-2H3,(H,23,24)(H,25,29,30)
InChIKeyDZGCWPNNKYNFPW-UHFFFAOYSA-N
MW439.47 g/mol
LogP1.09
Rot. Bonds7

About 8-anilino-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione

8-anilino-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 78212981) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 8-anilino-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-anilino-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID78212981
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name8-anilino-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCOc1ccc(OCC(O)CN2C(Nc3ccccc3)=NC3C2C(=O)NC(=O)N3C)cc1
InChIInChI=1S/C22H25N5O5/c1-26-19-18(20(29)25-22(26)30)27(21(24-19)23-14-6-4-3-5-7-14)12-15(28)13-32-17-10-8-16(31-2)9-11-17/h3-11,15,18-19,28H,12-13H2,1-2H3,(H,23,24)(H,25,29,30)
InChIKeyDZGCWPNNKYNFPW-UHFFFAOYSA-N
XLogP1.09
TPSA115.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-anilino-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-anilino-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione (CID 78212981) is 8-anilino-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-anilino-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-anilino-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione is COc1ccc(OCC(O)CN2C(Nc3ccccc3)=NC3C2C(=O)NC(=O)N3C)cc1.
What is the InChIKey of 8-anilino-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is DZGCWPNNKYNFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-26-19-18(20(29)25-22(26)30)27(21(24-19)23-14-6-4-3-5-7-14)12-15(28)13-32-17-10-8-16(31-2)9-11-17/h3-11,15,18-19,28H,12-13H2,1-2H3,(H,23,24)(H,25,29,30).
What are the key properties of 8-anilino-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione?
8-anilino-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 439.47 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-anilino-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78212981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).