3-butyl-7-methyl-8-(2-morpholin-4-ylpyrimidin-5-yl)purine-2,6-dione

C18H23N7O3 — CID 52672405

IUPAC3-butyl-7-methyl-8-(2-morpholin-4-ylpyrimidin-5-yl)purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cnc(N3CCOCC3)nc1)n2C
InChIInChI=1S/C18H23N7O3/c1-3-4-5-25-15-13(16(26)22-18(25)27)23(2)14(21-15)12-10-19-17(20-11-12)24-6-8-28-9-7-24/h10-11H,3-9H2,1-2H3,(H,22,26,27)
InChIKeyPOLYUKIUAGUBMW-UHFFFAOYSA-N
MW385.43 g/mol
LogP0.52
Rot. Bonds5

About 3-butyl-7-methyl-8-(2-morpholin-4-ylpyrimidin-5-yl)purine-2,6-dione

3-butyl-7-methyl-8-(2-morpholin-4-ylpyrimidin-5-yl)purine-2,6-dione (PubChem CID 52672405) has the molecular formula C18H23N7O3 and a molecular weight of 385.43 g/mol. Its IUPAC name is 3-butyl-7-methyl-8-(2-morpholin-4-ylpyrimidin-5-yl)purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-methyl-8-(2-morpholin-4-ylpyrimidin-5-yl)purine-2,6-dione
PubChem CID52672405
Molecular FormulaC18H23N7O3
Molecular Weight385.43 g/mol
Exact Mass385.19
IUPAC Name3-butyl-7-methyl-8-(2-morpholin-4-ylpyrimidin-5-yl)purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cnc(N3CCOCC3)nc1)n2C
InChIInChI=1S/C18H23N7O3/c1-3-4-5-25-15-13(16(26)22-18(25)27)23(2)14(21-15)12-10-19-17(20-11-12)24-6-8-28-9-7-24/h10-11H,3-9H2,1-2H3,(H,22,26,27)
InChIKeyPOLYUKIUAGUBMW-UHFFFAOYSA-N
XLogP0.52
TPSA110.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-methyl-8-(2-morpholin-4-ylpyrimidin-5-yl)purine-2,6-dione?
The IUPAC name of 3-butyl-7-methyl-8-(2-morpholin-4-ylpyrimidin-5-yl)purine-2,6-dione (CID 52672405) is 3-butyl-7-methyl-8-(2-morpholin-4-ylpyrimidin-5-yl)purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-methyl-8-(2-morpholin-4-ylpyrimidin-5-yl)purine-2,6-dione?
The canonical SMILES for 3-butyl-7-methyl-8-(2-morpholin-4-ylpyrimidin-5-yl)purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cnc(N3CCOCC3)nc1)n2C.
What is the InChIKey of 3-butyl-7-methyl-8-(2-morpholin-4-ylpyrimidin-5-yl)purine-2,6-dione?
The InChIKey is POLYUKIUAGUBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O3/c1-3-4-5-25-15-13(16(26)22-18(25)27)23(2)14(21-15)12-10-19-17(20-11-12)24-6-8-28-9-7-24/h10-11H,3-9H2,1-2H3,(H,22,26,27).
What are the key properties of 3-butyl-7-methyl-8-(2-morpholin-4-ylpyrimidin-5-yl)purine-2,6-dione?
3-butyl-7-methyl-8-(2-morpholin-4-ylpyrimidin-5-yl)purine-2,6-dione has a molecular weight of 385.43 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-methyl-8-(2-morpholin-4-ylpyrimidin-5-yl)purine-2,6-dione is sourced from PubChem (CID 52672405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).