8-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyl-1-(5-oxohexyl)-4,5-dihydropurine-2,6-dione

C19H27F2N5O5 — CID 134849760

IUPAC8-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyl-1-(5-oxohexyl)-4,5-dihydropurine-2,6-dione
SMILESCC(=O)CCCCN1C(=O)C2C(N=C(C(F)(F)C(=O)N3CCOCC3)N2C)N(C)C1=O
InChIInChI=1S/C19H27F2N5O5/c1-12(27)6-4-5-7-26-15(28)13-14(24(3)18(26)30)22-16(23(13)2)19(20,21)17(29)25-8-10-31-11-9-25/h13-14H,4-11H2,1-3H3
InChIKeyBAAVXBABHGLZDK-UHFFFAOYSA-N
MW443.45 g/mol
LogP0.17
Rot. Bonds7

About 8-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyl-1-(5-oxohexyl)-4,5-dihydropurine-2,6-dione

8-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyl-1-(5-oxohexyl)-4,5-dihydropurine-2,6-dione (PubChem CID 134849760) has the molecular formula C19H27F2N5O5 and a molecular weight of 443.45 g/mol. Its IUPAC name is 8-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyl-1-(5-oxohexyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyl-1-(5-oxohexyl)-4,5-dihydropurine-2,6-dione
PubChem CID134849760
Molecular FormulaC19H27F2N5O5
Molecular Weight443.45 g/mol
Exact Mass443.20
IUPAC Name8-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyl-1-(5-oxohexyl)-4,5-dihydropurine-2,6-dione
SMILESCC(=O)CCCCN1C(=O)C2C(N=C(C(F)(F)C(=O)N3CCOCC3)N2C)N(C)C1=O
InChIInChI=1S/C19H27F2N5O5/c1-12(27)6-4-5-7-26-15(28)13-14(24(3)18(26)30)22-16(23(13)2)19(20,21)17(29)25-8-10-31-11-9-25/h13-14H,4-11H2,1-3H3
InChIKeyBAAVXBABHGLZDK-UHFFFAOYSA-N
XLogP0.17
TPSA102.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(2-ethoxyethyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 74474027
7-(2-methoxyethyl)-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74476843
7-(2-ethoxyethyl)-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74690322
7-hexyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 74690337
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione
CID 78210865
7-hexyl-1,3-dimethyl-8-morpholin-4-ium-4-ylidene-5H-purine-2,6-dione
CID 78304277
7-(2-ethoxyethyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 78304889
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-pentyl-5H-purin-7-ium-2,6-dione
CID 78379086

Frequently Asked Questions

What is the IUPAC name of 8-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyl-1-(5-oxohexyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyl-1-(5-oxohexyl)-4,5-dihydropurine-2,6-dione (CID 134849760) is 8-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyl-1-(5-oxohexyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyl-1-(5-oxohexyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyl-1-(5-oxohexyl)-4,5-dihydropurine-2,6-dione is CC(=O)CCCCN1C(=O)C2C(N=C(C(F)(F)C(=O)N3CCOCC3)N2C)N(C)C1=O.
What is the InChIKey of 8-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyl-1-(5-oxohexyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is BAAVXBABHGLZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N5O5/c1-12(27)6-4-5-7-26-15(28)13-14(24(3)18(26)30)22-16(23(13)2)19(20,21)17(29)25-8-10-31-11-9-25/h13-14H,4-11H2,1-3H3.
What are the key properties of 8-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyl-1-(5-oxohexyl)-4,5-dihydropurine-2,6-dione?
8-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyl-1-(5-oxohexyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 443.45 g/mol, XLogP of 0.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyl-1-(5-oxohexyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 134849760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).