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

C23H21N7O3 — CID 138571673

IUPAC5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-yl)-1,3-benzoxazol-2-one
SMILESCc1ncc(-c2nc3c(-c4ccc5oc(=O)n(C6CCOCC6)c5c4)ncnc3n2C)cn1
InChIInChI=1S/C23H21N7O3/c1-13-24-10-15(11-25-13)21-28-20-19(26-12-27-22(20)29(21)2)14-3-4-18-17(9-14)30(23(31)33-18)16-5-7-32-8-6-16/h3-4,9-12,16H,5-8H2,1-2H3
InChIKeyMRMZYKPTTPFGDH-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.06
Rot. Bonds3

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

5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-yl)-1,3-benzoxazol-2-one (PubChem CID 138571673) has the molecular formula C23H21N7O3 and a molecular weight of 443.47 g/mol. Its IUPAC name is 5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-yl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-yl)-1,3-benzoxazol-2-one
PubChem CID138571673
Molecular FormulaC23H21N7O3
Molecular Weight443.47 g/mol
Exact Mass443.17
IUPAC Name5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-yl)-1,3-benzoxazol-2-one
SMILESCc1ncc(-c2nc3c(-c4ccc5oc(=O)n(C6CCOCC6)c5c4)ncnc3n2C)cn1
InChIInChI=1S/C23H21N7O3/c1-13-24-10-15(11-25-13)21-28-20-19(26-12-27-22(20)29(21)2)14-3-4-18-17(9-14)30(23(31)33-18)16-5-7-32-8-6-16/h3-4,9-12,16H,5-8H2,1-2H3
InChIKeyMRMZYKPTTPFGDH-UHFFFAOYSA-N
XLogP3.06
TPSA113.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-yl)-1,3-benzoxazol-2-one?
The IUPAC name of 5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-yl)-1,3-benzoxazol-2-one (CID 138571673) is 5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-yl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-yl)-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-yl)-1,3-benzoxazol-2-one is Cc1ncc(-c2nc3c(-c4ccc5oc(=O)n(C6CCOCC6)c5c4)ncnc3n2C)cn1.
What is the InChIKey of 5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-yl)-1,3-benzoxazol-2-one?
The InChIKey is MRMZYKPTTPFGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O3/c1-13-24-10-15(11-25-13)21-28-20-19(26-12-27-22(20)29(21)2)14-3-4-18-17(9-14)30(23(31)33-18)16-5-7-32-8-6-16/h3-4,9-12,16H,5-8H2,1-2H3.
What are the key properties of 5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-yl)-1,3-benzoxazol-2-one?
5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-yl)-1,3-benzoxazol-2-one has a molecular weight of 443.47 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(oxan-4-yl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 138571673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).