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

C20H24ClN5O2 — CID 1107302

IUPAC7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
SMILESCC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H24ClN5O2/c1-13-8-10-25(11-9-13)19-22-17-16(18(27)24(3)20(28)23(17)2)26(19)12-14-4-6-15(21)7-5-14/h4-7,13H,8-12H2,1-3H3
InChIKeyQHJLURSCMMGJQU-UHFFFAOYSA-N
MW401.90 g/mol
LogP2.37
Rot. Bonds3

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

7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione (PubChem CID 1107302) has the molecular formula C20H24ClN5O2 and a molecular weight of 401.90 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
PubChem CID1107302
Molecular FormulaC20H24ClN5O2
Molecular Weight401.90 g/mol
Exact Mass401.16
IUPAC Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
SMILESCC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H24ClN5O2/c1-13-8-10-25(11-9-13)19-22-17-16(18(27)24(3)20(28)23(17)2)26(19)12-14-4-6-15(21)7-5-14/h4-7,13H,8-12H2,1-3H3
InChIKeyQHJLURSCMMGJQU-UHFFFAOYSA-N
XLogP2.37
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 17072254
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 1124814
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 662349
1-[(4-methoxyphenyl)methyl]-3,7-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 3816623
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156
7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 979191
7-benzyl-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 4747355
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]purine-2,6-dione
CID 17072213
4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid
CID 142105313
8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22310557
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]purine-2,6-dione
CID 17072521
4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide
CID 17072166

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione (CID 1107302) is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione is CC1CCN(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-methylpiperidin-1-yl)purine-2,6-dione?
The InChIKey is QHJLURSCMMGJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O2/c1-13-8-10-25(11-9-13)19-22-17-16(18(27)24(3)20(28)23(17)2)26(19)12-14-4-6-15(21)7-5-14/h4-7,13H,8-12H2,1-3H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione has a molecular weight of 401.90 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione is sourced from PubChem (CID 1107302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).