(2R,6R)-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

C11H12N6O — CID 67404885

IUPAC(2R,6R)-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESc1cnc(N2C[C@@H]3[C@@H](C2)OCc2cnnn23)nc1
InChIInChI=1S/C11H12N6O/c1-2-12-11(13-3-1)16-5-9-10(6-16)18-7-8-4-14-15-17(8)9/h1-4,9-10H,5-7H2/t9-,10-/m1/s1
InChIKeyLHMNRZIOHHHECU-NXEZZACHSA-N
MW244.26 g/mol
LogP0.03
Rot. Bonds1

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

(2R,6R)-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 67404885) has the molecular formula C11H12N6O and a molecular weight of 244.26 g/mol. Its IUPAC name is (2R,6R)-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name(2R,6R)-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID67404885
Molecular FormulaC11H12N6O
Molecular Weight244.26 g/mol
Exact Mass244.11
IUPAC Name(2R,6R)-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESc1cnc(N2C[C@@H]3[C@@H](C2)OCc2cnnn23)nc1
InChIInChI=1S/C11H12N6O/c1-2-12-11(13-3-1)16-5-9-10(6-16)18-7-8-4-14-15-17(8)9/h1-4,9-10H,5-7H2/t9-,10-/m1/s1
InChIKeyLHMNRZIOHHHECU-NXEZZACHSA-N
XLogP0.03
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of (2R,6R)-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 67404885) is (2R,6R)-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 (2R,6R)-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for (2R,6R)-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is c1cnc(N2C[C@@H]3[C@@H](C2)OCc2cnnn23)nc1.
What is the InChIKey of (2R,6R)-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is LHMNRZIOHHHECU-NXEZZACHSA-N. The full InChI is InChI=1S/C11H12N6O/c1-2-12-11(13-3-1)16-5-9-10(6-16)18-7-8-4-14-15-17(8)9/h1-4,9-10H,5-7H2/t9-,10-/m1/s1.
What are the key properties of (2R,6R)-4-pyrimidin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2R,6R)-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 244.26 g/mol, XLogP of 0.03, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-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 67404885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).