8-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione

C20H25N5O4 — CID 42631400

IUPAC8-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCOc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCCN1CCCC1
InChIInChI=1S/C20H25N5O4/c1-23-18-16(19(26)24(2)20(23)27)21-17(22-18)13-6-7-14(15(12-13)28-3)29-11-10-25-8-4-5-9-25/h6-7,12H,4-5,8-11H2,1-3H3,(H,21,22)
InChIKeyVUNGHUKQQDSODO-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.11
Rot. Bonds6

About 8-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione

8-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 42631400) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 8-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID42631400
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name8-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCOc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCCN1CCCC1
InChIInChI=1S/C20H25N5O4/c1-23-18-16(19(26)24(2)20(23)27)21-17(22-18)13-6-7-14(15(12-13)28-3)29-11-10-25-8-4-5-9-25/h6-7,12H,4-5,8-11H2,1-3H3,(H,21,22)
InChIKeyVUNGHUKQQDSODO-UHFFFAOYSA-N
XLogP1.11
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione (CID 42631400) is 8-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione is COc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCCN1CCCC1.
What is the InChIKey of 8-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is VUNGHUKQQDSODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-23-18-16(19(26)24(2)20(23)27)21-17(22-18)13-6-7-14(15(12-13)28-3)29-11-10-25-8-4-5-9-25/h6-7,12H,4-5,8-11H2,1-3H3,(H,21,22).
What are the key properties of 8-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione?
8-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 399.45 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 42631400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).