8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione

C21H26N6O3 — CID 1091990

IUPAC8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H26N6O3/c1-5-10-27-17-18(23(2)21(29)24(3)19(17)28)22-20(27)26-13-11-25(12-14-26)15-6-8-16(30-4)9-7-15/h5-9H,1,10-14H2,2-4H3
InChIKeyICMWLVOUWBOHEE-UHFFFAOYSA-N
MW410.48 g/mol
LogP0.95
Rot. Bonds5

About 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione

8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione (PubChem CID 1091990) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
PubChem CID1091990
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H26N6O3/c1-5-10-27-17-18(23(2)21(29)24(3)19(17)28)22-20(27)26-13-11-25(12-14-26)15-6-8-16(30-4)9-7-15/h5-9H,1,10-14H2,2-4H3
InChIKeyICMWLVOUWBOHEE-UHFFFAOYSA-N
XLogP0.95
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 50.95
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-prop-2-enylpurine-2,6-dione?
The IUPAC name of 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione (CID 1091990) is 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione is C=CCn1c(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-prop-2-enylpurine-2,6-dione?
The InChIKey is ICMWLVOUWBOHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-5-10-27-17-18(23(2)21(29)24(3)19(17)28)22-20(27)26-13-11-25(12-14-26)15-6-8-16(30-4)9-7-15/h5-9H,1,10-14H2,2-4H3.
What are the key properties of 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione?
8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione has a molecular weight of 410.48 g/mol, XLogP of 0.95, 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-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 1091990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).