5-(2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)-1H-pyrimidine-2,4-dione

C17H15N3O4 — CID 70113121

IUPAC5-(2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)-1H-pyrimidine-2,4-dione
SMILESCc1nc2c(o1)CCc1ccccc1C2(O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C17H15N3O4/c1-9-19-14-13(24-9)7-6-10-4-2-3-5-11(10)17(14,23)12-8-18-16(22)20-15(12)21/h2-5,8,23H,6-7H2,1H3,(H2,18,20,21,22)
InChIKeyXMOSOLOHYHLPND-UHFFFAOYSA-N
MW325.32 g/mol
LogP0.74
Rot. Bonds1

About 5-(2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)-1H-pyrimidine-2,4-dione

5-(2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)-1H-pyrimidine-2,4-dione (PubChem CID 70113121) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 5-(2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)-1H-pyrimidine-2,4-dione
PubChem CID70113121
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name5-(2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)-1H-pyrimidine-2,4-dione
SMILESCc1nc2c(o1)CCc1ccccc1C2(O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C17H15N3O4/c1-9-19-14-13(24-9)7-6-10-4-2-3-5-11(10)17(14,23)12-8-18-16(22)20-15(12)21/h2-5,8,23H,6-7H2,1H3,(H2,18,20,21,22)
InChIKeyXMOSOLOHYHLPND-UHFFFAOYSA-N
XLogP0.74
TPSA111.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)-1H-pyrimidine-2,4-dione (CID 70113121) is 5-(2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)-1H-pyrimidine-2,4-dione is Cc1nc2c(o1)CCc1ccccc1C2(O)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-(2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)-1H-pyrimidine-2,4-dione?
The InChIKey is XMOSOLOHYHLPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-9-19-14-13(24-9)7-6-10-4-2-3-5-11(10)17(14,23)12-8-18-16(22)20-15(12)21/h2-5,8,23H,6-7H2,1H3,(H2,18,20,21,22).
What are the key properties of 5-(2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)-1H-pyrimidine-2,4-dione?
5-(2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)-1H-pyrimidine-2,4-dione has a molecular weight of 325.32 g/mol, XLogP of 0.74, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 70113121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).