5-cyclopropyl-12-[(3-pyrimidin-2-yloxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C23H23N5O — CID 110222838

IUPAC5-cyclopropyl-12-[(3-pyrimidin-2-yloxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESc1cnc(Oc2cccc(CN3C4CCC3c3cnc(C5CC5)nc3C4)c2)nc1
InChIInChI=1S/C23H23N5O/c1-3-15(11-18(4-1)29-23-24-9-2-10-25-23)14-28-17-7-8-21(28)19-13-26-22(16-5-6-16)27-20(19)12-17/h1-4,9-11,13,16-17,21H,5-8,12,14H2
InChIKeyCGEDTKKGQGYDJI-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.20
Rot. Bonds5

About 5-cyclopropyl-12-[(3-pyrimidin-2-yloxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

5-cyclopropyl-12-[(3-pyrimidin-2-yloxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 110222838) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 5-cyclopropyl-12-[(3-pyrimidin-2-yloxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name5-cyclopropyl-12-[(3-pyrimidin-2-yloxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID110222838
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name5-cyclopropyl-12-[(3-pyrimidin-2-yloxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESc1cnc(Oc2cccc(CN3C4CCC3c3cnc(C5CC5)nc3C4)c2)nc1
InChIInChI=1S/C23H23N5O/c1-3-15(11-18(4-1)29-23-24-9-2-10-25-23)14-28-17-7-8-21(28)19-13-26-22(16-5-6-16)27-20(19)12-17/h1-4,9-11,13,16-17,21H,5-8,12,14H2
InChIKeyCGEDTKKGQGYDJI-UHFFFAOYSA-N
XLogP4.20
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-12-[(3-pyrimidin-2-yloxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of 5-cyclopropyl-12-[(3-pyrimidin-2-yloxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 110222838) is 5-cyclopropyl-12-[(3-pyrimidin-2-yloxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for 5-cyclopropyl-12-[(3-pyrimidin-2-yloxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for 5-cyclopropyl-12-[(3-pyrimidin-2-yloxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is c1cnc(Oc2cccc(CN3C4CCC3c3cnc(C5CC5)nc3C4)c2)nc1.
What is the InChIKey of 5-cyclopropyl-12-[(3-pyrimidin-2-yloxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is CGEDTKKGQGYDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O/c1-3-15(11-18(4-1)29-23-24-9-2-10-25-23)14-28-17-7-8-21(28)19-13-26-22(16-5-6-16)27-20(19)12-17/h1-4,9-11,13,16-17,21H,5-8,12,14H2.
What are the key properties of 5-cyclopropyl-12-[(3-pyrimidin-2-yloxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
5-cyclopropyl-12-[(3-pyrimidin-2-yloxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 385.47 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-12-[(3-pyrimidin-2-yloxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 110222838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).