(1S,9S)-12-[(2-ethylpyrimidin-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

C15H20N6O — CID 118780988

IUPAC(1S,9S)-12-[(2-ethylpyrimidin-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCCc1nccc(CN2CC[C@@H]3OCc4cnnn4[C@H]3C2)n1
InChIInChI=1S/C15H20N6O/c1-2-15-16-5-3-11(18-15)8-20-6-4-14-13(9-20)21-12(10-22-14)7-17-19-21/h3,5,7,13-14H,2,4,6,8-10H2,1H3/t13-,14-/m0/s1
InChIKeyMWZXFUGBQFPIFR-KBPBESRZSA-N
MW300.37 g/mol
LogP0.98
Rot. Bonds3

About (1S,9S)-12-[(2-ethylpyrimidin-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

(1S,9S)-12-[(2-ethylpyrimidin-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (PubChem CID 118780988) has the molecular formula C15H20N6O and a molecular weight of 300.37 g/mol. Its IUPAC name is (1S,9S)-12-[(2-ethylpyrimidin-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.

Molecular Properties

Compound Name(1S,9S)-12-[(2-ethylpyrimidin-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
PubChem CID118780988
Molecular FormulaC15H20N6O
Molecular Weight300.37 g/mol
Exact Mass300.17
IUPAC Name(1S,9S)-12-[(2-ethylpyrimidin-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCCc1nccc(CN2CC[C@@H]3OCc4cnnn4[C@H]3C2)n1
InChIInChI=1S/C15H20N6O/c1-2-15-16-5-3-11(18-15)8-20-6-4-14-13(9-20)21-12(10-22-14)7-17-19-21/h3,5,7,13-14H,2,4,6,8-10H2,1H3/t13-,14-/m0/s1
InChIKeyMWZXFUGBQFPIFR-KBPBESRZSA-N
XLogP0.98
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,9S)-12-[(2-ethylpyrimidin-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-12-[(2-ethylpyrimidin-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The IUPAC name of (1S,9S)-12-[(2-ethylpyrimidin-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (CID 118780988) is (1S,9S)-12-[(2-ethylpyrimidin-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.
What is the SMILES notation for (1S,9S)-12-[(2-ethylpyrimidin-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The canonical SMILES for (1S,9S)-12-[(2-ethylpyrimidin-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is CCc1nccc(CN2CC[C@@H]3OCc4cnnn4[C@H]3C2)n1.
What is the InChIKey of (1S,9S)-12-[(2-ethylpyrimidin-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The InChIKey is MWZXFUGBQFPIFR-KBPBESRZSA-N. The full InChI is InChI=1S/C15H20N6O/c1-2-15-16-5-3-11(18-15)8-20-6-4-14-13(9-20)21-12(10-22-14)7-17-19-21/h3,5,7,13-14H,2,4,6,8-10H2,1H3/t13-,14-/m0/s1.
What are the key properties of (1S,9S)-12-[(2-ethylpyrimidin-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
(1S,9S)-12-[(2-ethylpyrimidin-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene has a molecular weight of 300.37 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-12-[(2-ethylpyrimidin-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is sourced from PubChem (CID 118780988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).