5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one

C25H25N7O3 — CID 131964659

IUPAC5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4oc(=O)n(CC5CCOCC5)c4c3)ncnc21
InChIInChI=1S/C25H25N7O3/c1-3-31-23(18-11-26-15(2)27-12-18)30-22-21(28-14-29-24(22)31)17-4-5-20-19(10-17)32(25(33)35-20)13-16-6-8-34-9-7-16/h4-5,10-12,14,16H,3,6-9,13H2,1-2H3
InChIKeyXXUHUXGMBDAYHB-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.61
Rot. Bonds5

About 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one

5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one (PubChem CID 131964659) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one
PubChem CID131964659
Molecular FormulaC25H25N7O3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4oc(=O)n(CC5CCOCC5)c4c3)ncnc21
InChIInChI=1S/C25H25N7O3/c1-3-31-23(18-11-26-15(2)27-12-18)30-22-21(28-14-29-24(22)31)17-4-5-20-19(10-17)32(25(33)35-20)13-16-6-8-34-9-7-16/h4-5,10-12,14,16H,3,6-9,13H2,1-2H3
InChIKeyXXUHUXGMBDAYHB-UHFFFAOYSA-N
XLogP3.61
TPSA113.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one (CID 131964659) is 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one is CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4oc(=O)n(CC5CCOCC5)c4c3)ncnc21.
What is the InChIKey of 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one?
The InChIKey is XXUHUXGMBDAYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3/c1-3-31-23(18-11-26-15(2)27-12-18)30-22-21(28-14-29-24(22)31)17-4-5-20-19(10-17)32(25(33)35-20)13-16-6-8-34-9-7-16/h4-5,10-12,14,16H,3,6-9,13H2,1-2H3.
What are the key properties of 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one?
5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one has a molecular weight of 471.52 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 131964659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).