1-[(4-methoxyphenyl)methyl]-3-propylpurino[7,8-a]pyridine-2,4-dione

C20H20N4O3 — CID 11013957

IUPAC1-[(4-methoxyphenyl)methyl]-3-propylpurino[7,8-a]pyridine-2,4-dione
SMILESCCCn1c(=O)c2c(nc3ccccn32)n(Cc2ccc(OC)cc2)c1=O
InChIInChI=1S/C20H20N4O3/c1-3-11-23-19(25)17-18(21-16-6-4-5-12-22(16)17)24(20(23)26)13-14-7-9-15(27-2)10-8-14/h4-10,12H,3,11,13H2,1-2H3
InChIKeyJPPAYBUEEOVLPP-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.28
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-3-propylpurino[7,8-a]pyridine-2,4-dione

1-[(4-methoxyphenyl)methyl]-3-propylpurino[7,8-a]pyridine-2,4-dione (PubChem CID 11013957) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-propylpurino[7,8-a]pyridine-2,4-dione.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-propylpurino[7,8-a]pyridine-2,4-dione
PubChem CID11013957
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-propylpurino[7,8-a]pyridine-2,4-dione
SMILESCCCn1c(=O)c2c(nc3ccccn32)n(Cc2ccc(OC)cc2)c1=O
InChIInChI=1S/C20H20N4O3/c1-3-11-23-19(25)17-18(21-16-6-4-5-12-22(16)17)24(20(23)26)13-14-7-9-15(27-2)10-8-14/h4-10,12H,3,11,13H2,1-2H3
InChIKeyJPPAYBUEEOVLPP-UHFFFAOYSA-N
XLogP2.28
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-propylpurino[7,8-a]pyridine-2,4-dione?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-propylpurino[7,8-a]pyridine-2,4-dione (CID 11013957) is 1-[(4-methoxyphenyl)methyl]-3-propylpurino[7,8-a]pyridine-2,4-dione.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-propylpurino[7,8-a]pyridine-2,4-dione?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-propylpurino[7,8-a]pyridine-2,4-dione is CCCn1c(=O)c2c(nc3ccccn32)n(Cc2ccc(OC)cc2)c1=O.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-propylpurino[7,8-a]pyridine-2,4-dione?
The InChIKey is JPPAYBUEEOVLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-3-11-23-19(25)17-18(21-16-6-4-5-12-22(16)17)24(20(23)26)13-14-7-9-15(27-2)10-8-14/h4-10,12H,3,11,13H2,1-2H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-propylpurino[7,8-a]pyridine-2,4-dione?
1-[(4-methoxyphenyl)methyl]-3-propylpurino[7,8-a]pyridine-2,4-dione has a molecular weight of 364.41 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-propylpurino[7,8-a]pyridine-2,4-dione is sourced from PubChem (CID 11013957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).