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)-1H-pyrimidine-2,4-dione

C17H14ClN3O4 — CID 70113129

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)-1H-pyrimidine-2,4-dione
SMILESCc1nc2c(o1)CCc1cc(Cl)ccc1C2(O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C17H14ClN3O4/c1-8-20-14-13(25-8)5-2-9-6-10(18)3-4-11(9)17(14,24)12-7-19-16(23)21-15(12)22/h3-4,6-7,24H,2,5H2,1H3,(H2,19,21,22,23)
InChIKeySQCDEFBBIXSGFY-UHFFFAOYSA-N
MW359.77 g/mol
LogP1.40
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)-1H-pyrimidine-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)-1H-pyrimidine-2,4-dione (PubChem CID 70113129) has the molecular formula C17H14ClN3O4 and a molecular weight of 359.77 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)-1H-pyrimidine-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)-1H-pyrimidine-2,4-dione
PubChem CID70113129
Molecular FormulaC17H14ClN3O4
Molecular Weight359.77 g/mol
Exact Mass359.07
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)-1H-pyrimidine-2,4-dione
SMILESCc1nc2c(o1)CCc1cc(Cl)ccc1C2(O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C17H14ClN3O4/c1-8-20-14-13(25-8)5-2-9-6-10(18)3-4-11(9)17(14,24)12-7-19-16(23)21-15(12)22/h3-4,6-7,24H,2,5H2,1H3,(H2,19,21,22,23)
InChIKeySQCDEFBBIXSGFY-UHFFFAOYSA-N
XLogP1.40
TPSA111.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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)-1H-pyrimidine-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)-1H-pyrimidine-2,4-dione (CID 70113129) 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)-1H-pyrimidine-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)-1H-pyrimidine-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)-1H-pyrimidine-2,4-dione is Cc1nc2c(o1)CCc1cc(Cl)ccc1C2(O)c1c[nH]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)-1H-pyrimidine-2,4-dione?
The InChIKey is SQCDEFBBIXSGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4/c1-8-20-14-13(25-8)5-2-9-6-10(18)3-4-11(9)17(14,24)12-7-19-16(23)21-15(12)22/h3-4,6-7,24H,2,5H2,1H3,(H2,19,21,22,23).
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)-1H-pyrimidine-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)-1H-pyrimidine-2,4-dione has a molecular weight of 359.77 g/mol, XLogP of 1.40, 1 rotatable bonds, 3 hydrogen bond donors, and 5 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)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 70113129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).