7-[(4-chlorophenyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

C22H20ClFN4O4 — CID 90402538

IUPAC7-[(4-chlorophenyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccc(F)cc1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H20ClFN4O4/c1-26-19-18(20(30)27(22(26)31)11-2-12-29)28(13-14-3-5-15(23)6-4-14)21(25-19)32-17-9-7-16(24)8-10-17/h3-10,29H,2,11-13H2,1H3
InChIKeyKIQBMZZTWHBNEU-UHFFFAOYSA-N
MW458.88 g/mol
LogP2.91
Rot. Bonds7

About 7-[(4-chlorophenyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (PubChem CID 90402538) has the molecular formula C22H20ClFN4O4 and a molecular weight of 458.88 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
PubChem CID90402538
Molecular FormulaC22H20ClFN4O4
Molecular Weight458.88 g/mol
Exact Mass458.12
IUPAC Name7-[(4-chlorophenyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccc(F)cc1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H20ClFN4O4/c1-26-19-18(20(30)27(22(26)31)11-2-12-29)28(13-14-3-5-15(23)6-4-14)21(25-19)32-17-9-7-16(24)8-10-17/h3-10,29H,2,11-13H2,1H3
InChIKeyKIQBMZZTWHBNEU-UHFFFAOYSA-N
XLogP2.91
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (CID 90402538) is 7-[(4-chlorophenyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccc(F)cc1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The InChIKey is KIQBMZZTWHBNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O4/c1-26-19-18(20(30)27(22(26)31)11-2-12-29)28(13-14-3-5-15(23)6-4-14)21(25-19)32-17-9-7-16(24)8-10-17/h3-10,29H,2,11-13H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 458.88 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 90402538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).