7-[(2-chloro-5-methoxyphenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione

C18H22ClN5O4 — CID 662704

IUPAC7-[(2-chloro-5-methoxyphenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(Cl)c(Cn2c(NCCCO)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C18H22ClN5O4/c1-22-15-14(16(26)23(2)18(22)27)24(17(21-15)20-7-4-8-25)10-11-9-12(28-3)5-6-13(11)19/h5-6,9,25H,4,7-8,10H2,1-3H3,(H,20,21)
InChIKeyWKZWTBJUIXXYDH-UHFFFAOYSA-N
MW407.86 g/mol
LogP0.94
Rot. Bonds7

About 7-[(2-chloro-5-methoxyphenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione

7-[(2-chloro-5-methoxyphenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione (PubChem CID 662704) has the molecular formula C18H22ClN5O4 and a molecular weight of 407.86 g/mol. Its IUPAC name is 7-[(2-chloro-5-methoxyphenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chloro-5-methoxyphenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
PubChem CID662704
Molecular FormulaC18H22ClN5O4
Molecular Weight407.86 g/mol
Exact Mass407.14
IUPAC Name7-[(2-chloro-5-methoxyphenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(Cl)c(Cn2c(NCCCO)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C18H22ClN5O4/c1-22-15-14(16(26)23(2)18(22)27)24(17(21-15)20-7-4-8-25)10-11-9-12(28-3)5-6-13(11)19/h5-6,9,25H,4,7-8,10H2,1-3H3,(H,20,21)
InChIKeyWKZWTBJUIXXYDH-UHFFFAOYSA-N
XLogP0.94
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 7-[(2-chloro-5-methoxyphenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2-chloro-5-methoxyphenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione (CID 662704) is 7-[(2-chloro-5-methoxyphenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chloro-5-methoxyphenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chloro-5-methoxyphenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione is COc1ccc(Cl)c(Cn2c(NCCCO)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 7-[(2-chloro-5-methoxyphenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione?
The InChIKey is WKZWTBJUIXXYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O4/c1-22-15-14(16(26)23(2)18(22)27)24(17(21-15)20-7-4-8-25)10-11-9-12(28-3)5-6-13(11)19/h5-6,9,25H,4,7-8,10H2,1-3H3,(H,20,21).
What are the key properties of 7-[(2-chloro-5-methoxyphenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione?
7-[(2-chloro-5-methoxyphenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione has a molecular weight of 407.86 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-5-methoxyphenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 662704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).