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

C18H16ClN3O4 — CID 70112767

IUPAC5-(12-chloro-2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-yl)-1-methylpyrimidine-2,4-dione
SMILESCc1nc2c(o1)CCc1cc(Cl)ccc1C2(O)c1cn(C)c(=O)[nH]c1=O
InChIInChI=1S/C18H16ClN3O4/c1-9-20-15-14(26-9)6-3-10-7-11(19)4-5-12(10)18(15,25)13-8-22(2)17(24)21-16(13)23/h4-5,7-8,25H,3,6H2,1-2H3,(H,21,23,24)
InChIKeyJOELWWDQOVZJEY-UHFFFAOYSA-N
MW373.80 g/mol
LogP1.41
Rot. Bonds1

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

5-(12-chloro-2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-yl)-1-methylpyrimidine-2,4-dione (PubChem CID 70112767) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is 5-(12-chloro-2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-yl)-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(12-chloro-2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-yl)-1-methylpyrimidine-2,4-dione
PubChem CID70112767
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC Name5-(12-chloro-2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-yl)-1-methylpyrimidine-2,4-dione
SMILESCc1nc2c(o1)CCc1cc(Cl)ccc1C2(O)c1cn(C)c(=O)[nH]c1=O
InChIInChI=1S/C18H16ClN3O4/c1-9-20-15-14(26-9)6-3-10-7-11(19)4-5-12(10)18(15,25)13-8-22(2)17(24)21-16(13)23/h4-5,7-8,25H,3,6H2,1-2H3,(H,21,23,24)
InChIKeyJOELWWDQOVZJEY-UHFFFAOYSA-N
XLogP1.41
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(12-chloro-2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-yl)-1-methylpyrimidine-2,4-dione?
The IUPAC name of 5-(12-chloro-2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-yl)-1-methylpyrimidine-2,4-dione (CID 70112767) is 5-(12-chloro-2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-yl)-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-(12-chloro-2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-yl)-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-(12-chloro-2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-yl)-1-methylpyrimidine-2,4-dione is Cc1nc2c(o1)CCc1cc(Cl)ccc1C2(O)c1cn(C)c(=O)[nH]c1=O.
What is the InChIKey of 5-(12-chloro-2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-yl)-1-methylpyrimidine-2,4-dione?
The InChIKey is JOELWWDQOVZJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c1-9-20-15-14(26-9)6-3-10-7-11(19)4-5-12(10)18(15,25)13-8-22(2)17(24)21-16(13)23/h4-5,7-8,25H,3,6H2,1-2H3,(H,21,23,24).
What are the key properties of 5-(12-chloro-2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-yl)-1-methylpyrimidine-2,4-dione?
5-(12-chloro-2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-yl)-1-methylpyrimidine-2,4-dione has a molecular weight of 373.80 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(12-chloro-2-hydroxy-5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-yl)-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 70112767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).