8-[(2-chlorophenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione

C22H22ClN5O2 — CID 1401812

IUPAC8-[(2-chlorophenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1Cl)n2CCCc1ccccc1
InChIInChI=1S/C22H22ClN5O2/c1-27-19-18(20(29)26-22(27)30)28(13-7-10-15-8-3-2-4-9-15)21(25-19)24-14-16-11-5-6-12-17(16)23/h2-6,8-9,11-12H,7,10,13-14H2,1H3,(H,24,25)(H,26,29,30)
InChIKeyVAWZZDSDHMYJFT-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.32
Rot. Bonds7

About 8-[(2-chlorophenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione

8-[(2-chlorophenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione (PubChem CID 1401812) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 8-[(2-chlorophenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[(2-chlorophenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
PubChem CID1401812
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name8-[(2-chlorophenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1Cl)n2CCCc1ccccc1
InChIInChI=1S/C22H22ClN5O2/c1-27-19-18(20(29)26-22(27)30)28(13-7-10-15-8-3-2-4-9-15)21(25-19)24-14-16-11-5-6-12-17(16)23/h2-6,8-9,11-12H,7,10,13-14H2,1H3,(H,24,25)(H,26,29,30)
InChIKeyVAWZZDSDHMYJFT-UHFFFAOYSA-N
XLogP3.32
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-chlorophenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The IUPAC name of 8-[(2-chlorophenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione (CID 1401812) is 8-[(2-chlorophenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-[(2-chlorophenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The canonical SMILES for 8-[(2-chlorophenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1Cl)n2CCCc1ccccc1.
What is the InChIKey of 8-[(2-chlorophenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The InChIKey is VAWZZDSDHMYJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-27-19-18(20(29)26-22(27)30)28(13-7-10-15-8-3-2-4-9-15)21(25-19)24-14-16-11-5-6-12-17(16)23/h2-6,8-9,11-12H,7,10,13-14H2,1H3,(H,24,25)(H,26,29,30).
What are the key properties of 8-[(2-chlorophenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
8-[(2-chlorophenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione has a molecular weight of 423.90 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chlorophenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 1401812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).