8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione

C22H28N6O3 — CID 1091989

IUPAC8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
SMILESC=C(C)Cn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H28N6O3/c1-15(2)14-28-18-19(24(3)22(30)25(4)20(18)29)23-21(28)27-12-10-26(11-13-27)16-6-8-17(31-5)9-7-16/h6-9H,1,10-14H2,2-5H3
InChIKeyYBIGIHXJKNNULN-UHFFFAOYSA-N
MW424.51 g/mol
LogP1.35
Rot. Bonds5

About 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione

8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione (PubChem CID 1091989) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
PubChem CID1091989
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
SMILESC=C(C)Cn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H28N6O3/c1-15(2)14-28-18-19(24(3)22(30)25(4)20(18)29)23-21(28)27-12-10-26(11-13-27)16-6-8-17(31-5)9-7-16/h6-9H,1,10-14H2,2-5H3
InChIKeyYBIGIHXJKNNULN-UHFFFAOYSA-N
XLogP1.35
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The IUPAC name of 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione (CID 1091989) is 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione.
What is the SMILES notation for 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The canonical SMILES for 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione is C=C(C)Cn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The InChIKey is YBIGIHXJKNNULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-15(2)14-28-18-19(24(3)22(30)25(4)20(18)29)23-21(28)27-12-10-26(11-13-27)16-6-8-17(31-5)9-7-16/h6-9H,1,10-14H2,2-5H3.
What are the key properties of 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione has a molecular weight of 424.51 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione is sourced from PubChem (CID 1091989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).