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

C28H42N6O3 — CID 127045168

IUPAC1,3-dibutyl-9-[4-[2-(diethylamino)ethoxy]phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(CC)CC)cc2)n(CCCC)c1=O
InChIInChI=1S/C28H42N6O3/c1-5-9-16-33-25-24(26(35)34(28(33)36)17-10-6-2)32-19-11-18-31(27(32)29-25)22-12-14-23(15-13-22)37-21-20-30(7-3)8-4/h12-15H,5-11,16-21H2,1-4H3
InChIKeyJSUVPCPAVPGBBK-UHFFFAOYSA-N
MW510.68 g/mol
LogP4.22
Rot. Bonds13

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

1,3-dibutyl-9-[4-[2-(diethylamino)ethoxy]phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 127045168) has the molecular formula C28H42N6O3 and a molecular weight of 510.68 g/mol. Its IUPAC name is 1,3-dibutyl-9-[4-[2-(diethylamino)ethoxy]phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dibutyl-9-[4-[2-(diethylamino)ethoxy]phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID127045168
Molecular FormulaC28H42N6O3
Molecular Weight510.68 g/mol
Exact Mass510.33
IUPAC Name1,3-dibutyl-9-[4-[2-(diethylamino)ethoxy]phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(CC)CC)cc2)n(CCCC)c1=O
InChIInChI=1S/C28H42N6O3/c1-5-9-16-33-25-24(26(35)34(28(33)36)17-10-6-2)32-19-11-18-31(27(32)29-25)22-12-14-23(15-13-22)37-21-20-30(7-3)8-4/h12-15H,5-11,16-21H2,1-4H3
InChIKeyJSUVPCPAVPGBBK-UHFFFAOYSA-N
XLogP4.22
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-9-[4-[2-(diethylamino)ethoxy]phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dibutyl-9-[4-[2-(diethylamino)ethoxy]phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 127045168) is 1,3-dibutyl-9-[4-[2-(diethylamino)ethoxy]phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dibutyl-9-[4-[2-(diethylamino)ethoxy]phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dibutyl-9-[4-[2-(diethylamino)ethoxy]phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(CC)CC)cc2)n(CCCC)c1=O.
What is the InChIKey of 1,3-dibutyl-9-[4-[2-(diethylamino)ethoxy]phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is JSUVPCPAVPGBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O3/c1-5-9-16-33-25-24(26(35)34(28(33)36)17-10-6-2)32-19-11-18-31(27(32)29-25)22-12-14-23(15-13-22)37-21-20-30(7-3)8-4/h12-15H,5-11,16-21H2,1-4H3.
What are the key properties of 1,3-dibutyl-9-[4-[2-(diethylamino)ethoxy]phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
1,3-dibutyl-9-[4-[2-(diethylamino)ethoxy]phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 510.68 g/mol, XLogP of 4.22, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-9-[4-[2-(diethylamino)ethoxy]phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 127045168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).