1-methyl-5-(5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-yl)pyrimidine-2,4-dione

C18H15N3O3 — CID 70112978

IUPAC1-methyl-5-(5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-yl)pyrimidine-2,4-dione
SMILESCc1nc2c(o1)C=Cc1ccccc1C2c1cn(C)c(=O)[nH]c1=O
InChIInChI=1S/C18H15N3O3/c1-10-19-16-14(24-10)8-7-11-5-3-4-6-12(11)15(16)13-9-21(2)18(23)20-17(13)22/h3-9,15H,1-2H3,(H,20,22,23)
InChIKeyHUPJXBOKBJSEJO-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.03
Rot. Bonds1

About 1-methyl-5-(5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-yl)pyrimidine-2,4-dione

1-methyl-5-(5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-yl)pyrimidine-2,4-dione (PubChem CID 70112978) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 1-methyl-5-(5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-5-(5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-yl)pyrimidine-2,4-dione
PubChem CID70112978
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name1-methyl-5-(5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-yl)pyrimidine-2,4-dione
SMILESCc1nc2c(o1)C=Cc1ccccc1C2c1cn(C)c(=O)[nH]c1=O
InChIInChI=1S/C18H15N3O3/c1-10-19-16-14(24-10)8-7-11-5-3-4-6-12(11)15(16)13-9-21(2)18(23)20-17(13)22/h3-9,15H,1-2H3,(H,20,22,23)
InChIKeyHUPJXBOKBJSEJO-UHFFFAOYSA-N
XLogP2.03
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-yl)pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-5-(5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-yl)pyrimidine-2,4-dione (CID 70112978) is 1-methyl-5-(5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-5-(5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-yl)pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-5-(5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-yl)pyrimidine-2,4-dione is Cc1nc2c(o1)C=Cc1ccccc1C2c1cn(C)c(=O)[nH]c1=O.
What is the InChIKey of 1-methyl-5-(5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-yl)pyrimidine-2,4-dione?
The InChIKey is HUPJXBOKBJSEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-10-19-16-14(24-10)8-7-11-5-3-4-6-12(11)15(16)13-9-21(2)18(23)20-17(13)22/h3-9,15H,1-2H3,(H,20,22,23).
What are the key properties of 1-methyl-5-(5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-yl)pyrimidine-2,4-dione?
1-methyl-5-(5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-yl)pyrimidine-2,4-dione has a molecular weight of 321.34 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 70112978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).