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

C11H13N7O — CID 59587933

IUPAC2-[(2R)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]pyrimidin-4-amine
SMILESNc1ccnc(N2CC3OCc4cnnn4[C@@H]3C2)n1
InChIInChI=1S/C11H13N7O/c12-10-1-2-13-11(15-10)17-4-8-9(5-17)19-6-7-3-14-16-18(7)8/h1-3,8-9H,4-6H2,(H2,12,13,15)/t8-,9?/m1/s1
InChIKeyFUDFNQOEPZNUBA-VEDVMXKPSA-N
MW259.27 g/mol
LogP-0.39
Rot. Bonds1

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

2-[(2R)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]pyrimidin-4-amine (PubChem CID 59587933) has the molecular formula C11H13N7O and a molecular weight of 259.27 g/mol. Its IUPAC name is 2-[(2R)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2R)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]pyrimidin-4-amine
PubChem CID59587933
Molecular FormulaC11H13N7O
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name2-[(2R)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]pyrimidin-4-amine
SMILESNc1ccnc(N2CC3OCc4cnnn4[C@@H]3C2)n1
InChIInChI=1S/C11H13N7O/c12-10-1-2-13-11(15-10)17-4-8-9(5-17)19-6-7-3-14-16-18(7)8/h1-3,8-9H,4-6H2,(H2,12,13,15)/t8-,9?/m1/s1
InChIKeyFUDFNQOEPZNUBA-VEDVMXKPSA-N
XLogP-0.39
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]pyrimidin-4-amine?
The IUPAC name of 2-[(2R)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]pyrimidin-4-amine (CID 59587933) is 2-[(2R)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-[(2R)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[(2R)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]pyrimidin-4-amine is Nc1ccnc(N2CC3OCc4cnnn4[C@@H]3C2)n1.
What is the InChIKey of 2-[(2R)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]pyrimidin-4-amine?
The InChIKey is FUDFNQOEPZNUBA-VEDVMXKPSA-N. The full InChI is InChI=1S/C11H13N7O/c12-10-1-2-13-11(15-10)17-4-8-9(5-17)19-6-7-3-14-16-18(7)8/h1-3,8-9H,4-6H2,(H2,12,13,15)/t8-,9?/m1/s1.
What are the key properties of 2-[(2R)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]pyrimidin-4-amine?
2-[(2R)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]pyrimidin-4-amine has a molecular weight of 259.27 g/mol, XLogP of -0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 59587933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).