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

C28H40N6O4 — CID 127045019

IUPAC1,3-dibutyl-9-[4-(2-morpholin-4-ylethoxy)phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCOCC3)cc2)n(CCCC)c1=O
InChIInChI=1S/C28H40N6O4/c1-3-5-12-33-25-24(26(35)34(28(33)36)13-6-4-2)32-15-7-14-31(27(32)29-25)22-8-10-23(11-9-22)38-21-18-30-16-19-37-20-17-30/h8-11H,3-7,12-21H2,1-2H3
InChIKeyCDKYTLOXNOARBY-UHFFFAOYSA-N
MW524.67 g/mol
LogP3.21
Rot. Bonds11

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

1,3-dibutyl-9-[4-(2-morpholin-4-ylethoxy)phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 127045019) has the molecular formula C28H40N6O4 and a molecular weight of 524.67 g/mol. Its IUPAC name is 1,3-dibutyl-9-[4-(2-morpholin-4-ylethoxy)phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dibutyl-9-[4-(2-morpholin-4-ylethoxy)phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID127045019
Molecular FormulaC28H40N6O4
Molecular Weight524.67 g/mol
Exact Mass524.31
IUPAC Name1,3-dibutyl-9-[4-(2-morpholin-4-ylethoxy)phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCOCC3)cc2)n(CCCC)c1=O
InChIInChI=1S/C28H40N6O4/c1-3-5-12-33-25-24(26(35)34(28(33)36)13-6-4-2)32-15-7-14-31(27(32)29-25)22-8-10-23(11-9-22)38-21-18-30-16-19-37-20-17-30/h8-11H,3-7,12-21H2,1-2H3
InChIKeyCDKYTLOXNOARBY-UHFFFAOYSA-N
XLogP3.21
TPSA86.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-9-[4-(2-morpholin-4-ylethoxy)phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dibutyl-9-[4-(2-morpholin-4-ylethoxy)phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 127045019) is 1,3-dibutyl-9-[4-(2-morpholin-4-ylethoxy)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-morpholin-4-ylethoxy)phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dibutyl-9-[4-(2-morpholin-4-ylethoxy)phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCOCC3)cc2)n(CCCC)c1=O.
What is the InChIKey of 1,3-dibutyl-9-[4-(2-morpholin-4-ylethoxy)phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is CDKYTLOXNOARBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O4/c1-3-5-12-33-25-24(26(35)34(28(33)36)13-6-4-2)32-15-7-14-31(27(32)29-25)22-8-10-23(11-9-22)38-21-18-30-16-19-37-20-17-30/h8-11H,3-7,12-21H2,1-2H3.
What are the key properties of 1,3-dibutyl-9-[4-(2-morpholin-4-ylethoxy)phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
1,3-dibutyl-9-[4-(2-morpholin-4-ylethoxy)phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 524.67 g/mol, XLogP of 3.21, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-9-[4-(2-morpholin-4-ylethoxy)phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 127045019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).