5-(12-chloro-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-1-methylpyrimidine-2,4-dione

C18H14ClN3O3 — CID 70112512

IUPAC5-(12-chloro-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-1-methylpyrimidine-2,4-dione
SMILESCc1nc2c(o1)C=Cc1cc(Cl)ccc1C2c1cn(C)c(=O)[nH]c1=O
InChIInChI=1S/C18H14ClN3O3/c1-9-20-16-14(25-9)6-3-10-7-11(19)4-5-12(10)15(16)13-8-22(2)18(24)21-17(13)23/h3-8,15H,1-2H3,(H,21,23,24)
InChIKeyFSZHIZKIUHTEHY-UHFFFAOYSA-N
MW355.78 g/mol
LogP2.69
Rot. Bonds1

About 5-(12-chloro-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-1-methylpyrimidine-2,4-dione

5-(12-chloro-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-1-methylpyrimidine-2,4-dione (PubChem CID 70112512) has the molecular formula C18H14ClN3O3 and a molecular weight of 355.78 g/mol. Its IUPAC name is 5-(12-chloro-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(12-chloro-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-1-methylpyrimidine-2,4-dione
PubChem CID70112512
Molecular FormulaC18H14ClN3O3
Molecular Weight355.78 g/mol
Exact Mass355.07
IUPAC Name5-(12-chloro-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-1-methylpyrimidine-2,4-dione
SMILESCc1nc2c(o1)C=Cc1cc(Cl)ccc1C2c1cn(C)c(=O)[nH]c1=O
InChIInChI=1S/C18H14ClN3O3/c1-9-20-16-14(25-9)6-3-10-7-11(19)4-5-12(10)15(16)13-8-22(2)18(24)21-17(13)23/h3-8,15H,1-2H3,(H,21,23,24)
InChIKeyFSZHIZKIUHTEHY-UHFFFAOYSA-N
XLogP2.69
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(12-chloro-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-1-methylpyrimidine-2,4-dione?
The IUPAC name of 5-(12-chloro-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-1-methylpyrimidine-2,4-dione (CID 70112512) is 5-(12-chloro-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-(12-chloro-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-(12-chloro-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-1-methylpyrimidine-2,4-dione is Cc1nc2c(o1)C=Cc1cc(Cl)ccc1C2c1cn(C)c(=O)[nH]c1=O.
What is the InChIKey of 5-(12-chloro-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-1-methylpyrimidine-2,4-dione?
The InChIKey is FSZHIZKIUHTEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3/c1-9-20-16-14(25-9)6-3-10-7-11(19)4-5-12(10)15(16)13-8-22(2)18(24)21-17(13)23/h3-8,15H,1-2H3,(H,21,23,24).
What are the key properties of 5-(12-chloro-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-1-methylpyrimidine-2,4-dione?
5-(12-chloro-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-1-methylpyrimidine-2,4-dione has a molecular weight of 355.78 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(12-chloro-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 70112512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).