9-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C24H34N6O3 — CID 127045473

IUPAC9-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(C)C)cc2)n(CCC)c1=O
InChIInChI=1S/C24H34N6O3/c1-5-12-29-21-20(22(31)30(13-6-2)24(29)32)28-15-7-14-27(23(28)25-21)18-8-10-19(11-9-18)33-17-16-26(3)4/h8-11H,5-7,12-17H2,1-4H3
InChIKeyVWYYYCIWTDPFEN-UHFFFAOYSA-N
MW454.58 g/mol
LogP2.66
Rot. Bonds9

About 9-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 127045473) has the molecular formula C24H34N6O3 and a molecular weight of 454.58 g/mol. Its IUPAC name is 9-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID127045473
Molecular FormulaC24H34N6O3
Molecular Weight454.58 g/mol
Exact Mass454.27
IUPAC Name9-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(C)C)cc2)n(CCC)c1=O
InChIInChI=1S/C24H34N6O3/c1-5-12-29-21-20(22(31)30(13-6-2)24(29)32)28-15-7-14-27(23(28)25-21)18-8-10-19(11-9-18)33-17-16-26(3)4/h8-11H,5-7,12-17H2,1-4H3
InChIKeyVWYYYCIWTDPFEN-UHFFFAOYSA-N
XLogP2.66
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 127045473) is 9-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(C)C)cc2)n(CCC)c1=O.
What is the InChIKey of 9-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is VWYYYCIWTDPFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O3/c1-5-12-29-21-20(22(31)30(13-6-2)24(29)32)28-15-7-14-27(23(28)25-21)18-8-10-19(11-9-18)33-17-16-26(3)4/h8-11H,5-7,12-17H2,1-4H3.
What are the key properties of 9-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 454.58 g/mol, XLogP of 2.66, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 127045473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).