11-chloro-12-(2-methoxypyrimidin-5-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

C15H14ClN5O — CID 122549538

IUPAC11-chloro-12-(2-methoxypyrimidin-5-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCOc1ncc(-c2cn3c4c(nc3cc2Cl)CCCN4)cn1
InChIInChI=1S/C15H14ClN5O/c1-22-15-18-6-9(7-19-15)10-8-21-13(5-11(10)16)20-12-3-2-4-17-14(12)21/h5-8,17H,2-4H2,1H3
InChIKeyAZLKJSVMSLLIRC-UHFFFAOYSA-N
MW315.76 g/mol
LogP2.81
Rot. Bonds2

About 11-chloro-12-(2-methoxypyrimidin-5-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

11-chloro-12-(2-methoxypyrimidin-5-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (PubChem CID 122549538) has the molecular formula C15H14ClN5O and a molecular weight of 315.76 g/mol. Its IUPAC name is 11-chloro-12-(2-methoxypyrimidin-5-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.

Molecular Properties

Compound Name11-chloro-12-(2-methoxypyrimidin-5-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
PubChem CID122549538
Molecular FormulaC15H14ClN5O
Molecular Weight315.76 g/mol
Exact Mass315.09
IUPAC Name11-chloro-12-(2-methoxypyrimidin-5-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCOc1ncc(-c2cn3c4c(nc3cc2Cl)CCCN4)cn1
InChIInChI=1S/C15H14ClN5O/c1-22-15-18-6-9(7-19-15)10-8-21-13(5-11(10)16)20-12-3-2-4-17-14(12)21/h5-8,17H,2-4H2,1H3
InChIKeyAZLKJSVMSLLIRC-UHFFFAOYSA-N
XLogP2.81
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-12-(2-methoxypyrimidin-5-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The IUPAC name of 11-chloro-12-(2-methoxypyrimidin-5-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (CID 122549538) is 11-chloro-12-(2-methoxypyrimidin-5-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.
What is the SMILES notation for 11-chloro-12-(2-methoxypyrimidin-5-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The canonical SMILES for 11-chloro-12-(2-methoxypyrimidin-5-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is COc1ncc(-c2cn3c4c(nc3cc2Cl)CCCN4)cn1.
What is the InChIKey of 11-chloro-12-(2-methoxypyrimidin-5-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The InChIKey is AZLKJSVMSLLIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O/c1-22-15-18-6-9(7-19-15)10-8-21-13(5-11(10)16)20-12-3-2-4-17-14(12)21/h5-8,17H,2-4H2,1H3.
What are the key properties of 11-chloro-12-(2-methoxypyrimidin-5-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
11-chloro-12-(2-methoxypyrimidin-5-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene has a molecular weight of 315.76 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-12-(2-methoxypyrimidin-5-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is sourced from PubChem (CID 122549538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).