5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidin-6-one

C20H22N4O3 — CID 56883086

About 5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidin-6-one

5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidin-6-one (PubChem CID 56883086) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidin-6-one
• PubChem CID: 56883086
• Molecular Formula: C20H22N4O3
• Molecular Weight: 366.42 g/mol
• Exact Mass: 366.17
• IUPAC Name: 5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidin-6-one
• SMILES: O=C(c1cnc[nH]c1=O)N1C[C@@H](c2cccc(O)c2)[C@@H]2[C@H]1C1CCN2CC1
• InChI: InChI=1S/C20H22N4O3/c25-14-3-1-2-13(8-14)16-10-24(20(27)15-9-21-11-22-19(15)26)17-12-4-6-23(7-5-12)18(16)17/h1-3,8-9,11-12,16-18,25H,4-7,10H2,(H,21,22,26)/t16-,17+,18+/m0/s1
• InChIKey: LUUFIAYBYDMTPX-RCCFBDPRSA-N
• XLogP: 1.18
• TPSA: 89.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.42
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidin-6-one?

The IUPAC name of 5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidin-6-one (CID 56883086) is 5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidin-6-one.

What is the SMILES notation for 5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidin-6-one?

The canonical SMILES for 5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidin-6-one is O=C(c1cnc[nH]c1=O)N1C[C@@H](c2cccc(O)c2)[C@@H]2[C@H]1C1CCN2CC1.

What is the InChIKey of 5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidin-6-one?

The InChIKey is LUUFIAYBYDMTPX-RCCFBDPRSA-N. The full InChI is InChI=1S/C20H22N4O3/c25-14-3-1-2-13(8-14)16-10-24(20(27)15-9-21-11-22-19(15)26)17-12-4-6-23(7-5-12)18(16)17/h1-3,8-9,11-12,16-18,25H,4-7,10H2,(H,21,22,26)/t16-,17+,18+/m0/s1.

What are the key properties of 5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidin-6-one?

5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 366.42 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 56883086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).