10-phenyl-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

C17H16N6O — CID 67403643

IUPAC10-phenyl-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESc1ccc(-c2nnn3c2COC2CN(c4ncccn4)CC23)cc1
InChIInChI=1S/C17H16N6O/c1-2-5-12(6-3-1)16-14-11-24-15-10-22(17-18-7-4-8-19-17)9-13(15)23(14)21-20-16/h1-8,13,15H,9-11H2
InChIKeyGYQBNWDEPXCOMD-UHFFFAOYSA-N
MW320.36 g/mol
LogP1.70
Rot. Bonds2

About 10-phenyl-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

10-phenyl-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 67403643) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is 10-phenyl-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name10-phenyl-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID67403643
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name10-phenyl-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESc1ccc(-c2nnn3c2COC2CN(c4ncccn4)CC23)cc1
InChIInChI=1S/C17H16N6O/c1-2-5-12(6-3-1)16-14-11-24-15-10-22(17-18-7-4-8-19-17)9-13(15)23(14)21-20-16/h1-8,13,15H,9-11H2
InChIKeyGYQBNWDEPXCOMD-UHFFFAOYSA-N
XLogP1.70
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-phenyl-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of 10-phenyl-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 67403643) is 10-phenyl-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.
What is the SMILES notation for 10-phenyl-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for 10-phenyl-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is c1ccc(-c2nnn3c2COC2CN(c4ncccn4)CC23)cc1.
What is the InChIKey of 10-phenyl-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is GYQBNWDEPXCOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O/c1-2-5-12(6-3-1)16-14-11-24-15-10-22(17-18-7-4-8-19-17)9-13(15)23(14)21-20-16/h1-8,13,15H,9-11H2.
What are the key properties of 10-phenyl-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
10-phenyl-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 320.36 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 67403643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).