9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C22H29N5O4 — CID 4896200

IUPAC9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)c(OC)c2)n(C)c1=O
InChIInChI=1S/C22H29N5O4/c1-5-10-27-20(28)18-19(24(2)22(27)29)23-21-25(11-6-12-26(18)21)13-9-15-7-8-16(30-3)17(14-15)31-4/h7-8,14H,5-6,9-13H2,1-4H3
InChIKeyDENRKYXFKDCUBI-UHFFFAOYSA-N
MW427.51 g/mol
LogP1.78
Rot. Bonds7

About 9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 4896200) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is 9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID4896200
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)c(OC)c2)n(C)c1=O
InChIInChI=1S/C22H29N5O4/c1-5-10-27-20(28)18-19(24(2)22(27)29)23-21-25(11-6-12-26(18)21)13-9-15-7-8-16(30-3)17(14-15)31-4/h7-8,14H,5-6,9-13H2,1-4H3
InChIKeyDENRKYXFKDCUBI-UHFFFAOYSA-N
XLogP1.78
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 4896200) is 9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)c(OC)c2)n(C)c1=O.
What is the InChIKey of 9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is DENRKYXFKDCUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-5-10-27-20(28)18-19(24(2)22(27)29)23-21-25(11-6-12-26(18)21)13-9-15-7-8-16(30-3)17(14-15)31-4/h7-8,14H,5-6,9-13H2,1-4H3.
What are the key properties of 9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 427.51 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 4896200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).