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

C19H23N5O2 — CID 58493577

IUPAC1,3-dimethyl-7-[(4-phenylpiperidin-1-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CN2CCC(c3ccccc3)CC2)n(C)c1=O
InChIInChI=1S/C19H23N5O2/c1-21-17-16(18(25)22(2)19(21)26)24(12-20-17)13-23-10-8-15(9-11-23)14-6-4-3-5-7-14/h3-7,12,15H,8-11,13H2,1-2H3
InChIKeyYHOGSOMJGSTZLH-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.27
Rot. Bonds3

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

1,3-dimethyl-7-[(4-phenylpiperidin-1-yl)methyl]purine-2,6-dione (PubChem CID 58493577) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 1,3-dimethyl-7-[(4-phenylpiperidin-1-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[(4-phenylpiperidin-1-yl)methyl]purine-2,6-dione
PubChem CID58493577
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name1,3-dimethyl-7-[(4-phenylpiperidin-1-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CN2CCC(c3ccccc3)CC2)n(C)c1=O
InChIInChI=1S/C19H23N5O2/c1-21-17-16(18(25)22(2)19(21)26)24(12-20-17)13-23-10-8-15(9-11-23)14-6-4-3-5-7-14/h3-7,12,15H,8-11,13H2,1-2H3
InChIKeyYHOGSOMJGSTZLH-UHFFFAOYSA-N
XLogP1.27
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[(4-phenylpiperidin-1-yl)methyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[(4-phenylpiperidin-1-yl)methyl]purine-2,6-dione (CID 58493577) is 1,3-dimethyl-7-[(4-phenylpiperidin-1-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[(4-phenylpiperidin-1-yl)methyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[(4-phenylpiperidin-1-yl)methyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2CN2CCC(c3ccccc3)CC2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[(4-phenylpiperidin-1-yl)methyl]purine-2,6-dione?
The InChIKey is YHOGSOMJGSTZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-21-17-16(18(25)22(2)19(21)26)24(12-20-17)13-23-10-8-15(9-11-23)14-6-4-3-5-7-14/h3-7,12,15H,8-11,13H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-[(4-phenylpiperidin-1-yl)methyl]purine-2,6-dione?
1,3-dimethyl-7-[(4-phenylpiperidin-1-yl)methyl]purine-2,6-dione has a molecular weight of 353.43 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[(4-phenylpiperidin-1-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 58493577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).