7-[(4-chlorophenyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione

C24H27ClN4O4 — CID 129112359

IUPAC7-[(4-chlorophenyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione
SMILESCCc1ccc(OC2Nc3c(c(=O)n(CCCO)c(=O)n3C)N2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H27ClN4O4/c1-3-16-7-11-19(12-8-16)33-23-26-21-20(29(23)15-17-5-9-18(25)10-6-17)22(31)28(13-4-14-30)24(32)27(21)2/h5-12,23,26,30H,3-4,13-15H2,1-2H3
InChIKeyPKIMWNTWWGIKHY-UHFFFAOYSA-N
MW470.96 g/mol
LogP2.94
Rot. Bonds8

About 7-[(4-chlorophenyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione (PubChem CID 129112359) has the molecular formula C24H27ClN4O4 and a molecular weight of 470.96 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione
PubChem CID129112359
Molecular FormulaC24H27ClN4O4
Molecular Weight470.96 g/mol
Exact Mass470.17
IUPAC Name7-[(4-chlorophenyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione
SMILESCCc1ccc(OC2Nc3c(c(=O)n(CCCO)c(=O)n3C)N2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H27ClN4O4/c1-3-16-7-11-19(12-8-16)33-23-26-21-20(29(23)15-17-5-9-18(25)10-6-17)22(31)28(13-4-14-30)24(32)27(21)2/h5-12,23,26,30H,3-4,13-15H2,1-2H3
InChIKeyPKIMWNTWWGIKHY-UHFFFAOYSA-N
XLogP2.94
TPSA88.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione (CID 129112359) is 7-[(4-chlorophenyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione is CCc1ccc(OC2Nc3c(c(=O)n(CCCO)c(=O)n3C)N2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione?
The InChIKey is PKIMWNTWWGIKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4/c1-3-16-7-11-19(12-8-16)33-23-26-21-20(29(23)15-17-5-9-18(25)10-6-17)22(31)28(13-4-14-30)24(32)27(21)2/h5-12,23,26,30H,3-4,13-15H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione has a molecular weight of 470.96 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione is sourced from PubChem (CID 129112359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).