5-(3-chlorophenyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide

C21H19ClN6O — CID 118969355

IUPAC5-(3-chlorophenyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccncn1)N1c2nc(-c3cccc(Cl)c3)ccc2N2CCC1CC2
InChIInChI=1S/C21H19ClN6O/c22-15-3-1-2-14(12-15)17-4-5-18-20(25-17)28(16-7-10-27(18)11-8-16)21(29)26-19-6-9-23-13-24-19/h1-6,9,12-13,16H,7-8,10-11H2,(H,23,24,26,29)
InChIKeyJPGGVRZGTKXKFL-UHFFFAOYSA-N
MW406.88 g/mol
LogP4.21
Rot. Bonds2

About 5-(3-chlorophenyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide

5-(3-chlorophenyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969355) has the molecular formula C21H19ClN6O and a molecular weight of 406.88 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name5-(3-chlorophenyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID118969355
Molecular FormulaC21H19ClN6O
Molecular Weight406.88 g/mol
Exact Mass406.13
IUPAC Name5-(3-chlorophenyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccncn1)N1c2nc(-c3cccc(Cl)c3)ccc2N2CCC1CC2
InChIInChI=1S/C21H19ClN6O/c22-15-3-1-2-14(12-15)17-4-5-18-20(25-17)28(16-7-10-27(18)11-8-16)21(29)26-19-6-9-23-13-24-19/h1-6,9,12-13,16H,7-8,10-11H2,(H,23,24,26,29)
InChIKeyJPGGVRZGTKXKFL-UHFFFAOYSA-N
XLogP4.21
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.88
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of 5-(3-chlorophenyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 118969355) is 5-(3-chlorophenyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for 5-(3-chlorophenyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for 5-(3-chlorophenyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide is O=C(Nc1ccncn1)N1c2nc(-c3cccc(Cl)c3)ccc2N2CCC1CC2.
What is the InChIKey of 5-(3-chlorophenyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is JPGGVRZGTKXKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O/c22-15-3-1-2-14(12-15)17-4-5-18-20(25-17)28(16-7-10-27(18)11-8-16)21(29)26-19-6-9-23-13-24-19/h1-6,9,12-13,16H,7-8,10-11H2,(H,23,24,26,29).
What are the key properties of 5-(3-chlorophenyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
5-(3-chlorophenyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 406.88 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).