7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione

C19H23ClN6O2 — CID 986261

IUPAC7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
SMILESCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H23ClN6O2/c1-22-8-10-25(11-9-22)18-21-16-15(17(27)24(3)19(28)23(16)2)26(18)12-13-4-6-14(20)7-5-13/h4-7H,8-12H2,1-3H3
InChIKeyJJSFGXVYIIOXLG-UHFFFAOYSA-N
MW402.89 g/mol
LogP0.89
Rot. Bonds3

About 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione (PubChem CID 986261) has the molecular formula C19H23ClN6O2 and a molecular weight of 402.89 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
PubChem CID986261
Molecular FormulaC19H23ClN6O2
Molecular Weight402.89 g/mol
Exact Mass402.16
IUPAC Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
SMILESCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H23ClN6O2/c1-22-8-10-25(11-9-22)18-21-16-15(17(27)24(3)19(28)23(16)2)26(18)12-13-4-6-14(20)7-5-13/h4-7H,8-12H2,1-3H3
InChIKeyJJSFGXVYIIOXLG-UHFFFAOYSA-N
XLogP0.89
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione (CID 986261) is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione is CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione?
The InChIKey is JJSFGXVYIIOXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O2/c1-22-8-10-25(11-9-22)18-21-16-15(17(27)24(3)19(28)23(16)2)26(18)12-13-4-6-14(20)7-5-13/h4-7H,8-12H2,1-3H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione has a molecular weight of 402.89 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione is sourced from PubChem (CID 986261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).