7-butyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione

C16H25N5O3 — CID 2988541

IUPAC7-butyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
SMILESCCCCn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H25N5O3/c1-4-5-6-21-12(11-20-7-9-24-10-8-20)17-14-13(21)15(22)19(3)16(23)18(14)2/h4-11H2,1-3H3
InChIKeyLNBVFVNCNKZBRN-UHFFFAOYSA-N
MW335.41 g/mol
LogP0.07
Rot. Bonds5

About 7-butyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione

7-butyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione (PubChem CID 2988541) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is 7-butyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-butyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
PubChem CID2988541
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name7-butyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
SMILESCCCCn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H25N5O3/c1-4-5-6-21-12(11-20-7-9-24-10-8-20)17-14-13(21)15(22)19(3)16(23)18(14)2/h4-11H2,1-3H3
InChIKeyLNBVFVNCNKZBRN-UHFFFAOYSA-N
XLogP0.07
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Proxyphylline
CID 4977
Etofylline
CID 1892
Denbufylline
CID 2984
Pentifylline
CID 70569
Xanthinol
CID 9913
Etamiphyllin
CID 28329
Protheobromine
CID 66120
8-Ethoxy-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
CID 11347
3,7-Dihydro-1,3,7,8-tetramethyl-1H-purine-2,6-dione
CID 64115
7-(2-(Dimethylamino)ethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 10612
Cafaminol
CID 35685
1,3-dimethyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 847168

Frequently Asked Questions

What is the IUPAC name of 7-butyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione?
The IUPAC name of 7-butyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione (CID 2988541) is 7-butyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 7-butyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione?
The canonical SMILES for 7-butyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione is CCCCn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-butyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione?
The InChIKey is LNBVFVNCNKZBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-4-5-6-21-12(11-20-7-9-24-10-8-20)17-14-13(21)15(22)19(3)16(23)18(14)2/h4-11H2,1-3H3.
What are the key properties of 7-butyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione?
7-butyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione has a molecular weight of 335.41 g/mol, XLogP of 0.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 2988541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).