8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-ethyl-1,3-dimethylpurine-2,6-dione

C19H25N5O4 — CID 663407

IUPAC8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-ethyl-1,3-dimethylpurine-2,6-dione
SMILESCCn1c(NCCc2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H25N5O4/c1-6-24-15-16(22(2)19(26)23(3)17(15)25)21-18(24)20-10-9-12-7-8-13(27-4)14(11-12)28-5/h7-8,11H,6,9-10H2,1-5H3,(H,20,21)
InChIKeyMQDBAWVJKJZWJE-UHFFFAOYSA-N
MW387.44 g/mol
LogP1.13
Rot. Bonds7

About 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-ethyl-1,3-dimethylpurine-2,6-dione

8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-ethyl-1,3-dimethylpurine-2,6-dione (PubChem CID 663407) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-ethyl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-ethyl-1,3-dimethylpurine-2,6-dione
PubChem CID663407
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-ethyl-1,3-dimethylpurine-2,6-dione
SMILESCCn1c(NCCc2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H25N5O4/c1-6-24-15-16(22(2)19(26)23(3)17(15)25)21-18(24)20-10-9-12-7-8-13(27-4)14(11-12)28-5/h7-8,11H,6,9-10H2,1-5H3,(H,20,21)
InChIKeyMQDBAWVJKJZWJE-UHFFFAOYSA-N
XLogP1.13
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-ethyl-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-ethyl-1,3-dimethylpurine-2,6-dione (CID 663407) is 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-ethyl-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-ethyl-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-ethyl-1,3-dimethylpurine-2,6-dione is CCn1c(NCCc2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-ethyl-1,3-dimethylpurine-2,6-dione?
The InChIKey is MQDBAWVJKJZWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-6-24-15-16(22(2)19(26)23(3)17(15)25)21-18(24)20-10-9-12-7-8-13(27-4)14(11-12)28-5/h7-8,11H,6,9-10H2,1-5H3,(H,20,21).
What are the key properties of 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-ethyl-1,3-dimethylpurine-2,6-dione?
8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-ethyl-1,3-dimethylpurine-2,6-dione has a molecular weight of 387.44 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-ethyl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 663407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).