3-(3,4-dimethoxyphenyl)-1-propyl-7H-purine-2,6-dione

C16H18N4O4 — CID 139675431

IUPAC3-(3,4-dimethoxyphenyl)-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]cnc2n(-c2ccc(OC)c(OC)c2)c1=O
InChIInChI=1S/C16H18N4O4/c1-4-7-19-15(21)13-14(18-9-17-13)20(16(19)22)10-5-6-11(23-2)12(8-10)24-3/h5-6,8-9H,4,7H2,1-3H3,(H,17,18)
InChIKeyPZOXGKRXBJUGQJ-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.30
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-1-propyl-7H-purine-2,6-dione

3-(3,4-dimethoxyphenyl)-1-propyl-7H-purine-2,6-dione (PubChem CID 139675431) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-propyl-7H-purine-2,6-dione
PubChem CID139675431
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name3-(3,4-dimethoxyphenyl)-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]cnc2n(-c2ccc(OC)c(OC)c2)c1=O
InChIInChI=1S/C16H18N4O4/c1-4-7-19-15(21)13-14(18-9-17-13)20(16(19)22)10-5-6-11(23-2)12(8-10)24-3/h5-6,8-9H,4,7H2,1-3H3,(H,17,18)
InChIKeyPZOXGKRXBJUGQJ-UHFFFAOYSA-N
XLogP1.30
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-propyl-7H-purine-2,6-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-propyl-7H-purine-2,6-dione (CID 139675431) is 3-(3,4-dimethoxyphenyl)-1-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-propyl-7H-purine-2,6-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-propyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]cnc2n(-c2ccc(OC)c(OC)c2)c1=O.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-propyl-7H-purine-2,6-dione?
The InChIKey is PZOXGKRXBJUGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-4-7-19-15(21)13-14(18-9-17-13)20(16(19)22)10-5-6-11(23-2)12(8-10)24-3/h5-6,8-9H,4,7H2,1-3H3,(H,17,18).
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-propyl-7H-purine-2,6-dione?
3-(3,4-dimethoxyphenyl)-1-propyl-7H-purine-2,6-dione has a molecular weight of 330.34 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 139675431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).