7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione

C19H23ClN6O3 — CID 983224

IUPAC7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2Cc1ccccc1Cl
InChIInChI=1S/C19H23ClN6O3/c1-23-16-15(17(28)22-19(23)29)26(12-13-4-2-3-5-14(13)20)18(21-16)25-8-6-24(7-9-25)10-11-27/h2-5,27H,6-12H2,1H3,(H,22,28,29)
InChIKeyJVLLICKMVOYLJF-UHFFFAOYSA-N
MW418.89 g/mol
LogP0.24
Rot. Bonds5

About 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione

7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione (PubChem CID 983224) has the molecular formula C19H23ClN6O3 and a molecular weight of 418.89 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
PubChem CID983224
Molecular FormulaC19H23ClN6O3
Molecular Weight418.89 g/mol
Exact Mass418.15
IUPAC Name7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2Cc1ccccc1Cl
InChIInChI=1S/C19H23ClN6O3/c1-23-16-15(17(28)22-19(23)29)26(12-13-4-2-3-5-14(13)20)18(21-16)25-8-6-24(7-9-25)10-11-27/h2-5,27H,6-12H2,1H3,(H,22,28,29)
InChIKeyJVLLICKMVOYLJF-UHFFFAOYSA-N
XLogP0.24
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.89
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione (CID 983224) is 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2Cc1ccccc1Cl.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione?
The InChIKey is JVLLICKMVOYLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O3/c1-23-16-15(17(28)22-19(23)29)26(12-13-4-2-3-5-14(13)20)18(21-16)25-8-6-24(7-9-25)10-11-27/h2-5,27H,6-12H2,1H3,(H,22,28,29).
What are the key properties of 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione?
7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione has a molecular weight of 418.89 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 983224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).