2-[5-[(3R)-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol

C24H24N4O2 — CID 122622513

About 2-[5-[(3R)-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[(3R)-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 122622513) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[5-[(3R)-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[(3R)-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol
• PubChem CID: 122622513
• Molecular Formula: C24H24N4O2
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.19
• IUPAC Name: 2-[5-[(3R)-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol
• SMILES: COc1ccccc1[C@H]1CCc2nc3ccc(-c4cnc(C(C)(C)O)nc4)cn3c21
• InChI: InChI=1S/C24H24N4O2/c1-24(2,29)23-25-12-16(13-26-23)15-8-11-21-27-19-10-9-18(22(19)28(21)14-15)17-6-4-5-7-20(17)30-3/h4-8,11-14,18,29H,9-10H2,1-3H3/t18-/m1/s1
• InChIKey: VWGOVWLQKACEKH-GOSISDBHSA-N
• XLogP: 4.11
• TPSA: 72.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3R)-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol?

The IUPAC name of 2-[5-[(3R)-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol (CID 122622513) is 2-[5-[(3R)-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol.

What is the SMILES notation for 2-[5-[(3R)-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol?

The canonical SMILES for 2-[5-[(3R)-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol is COc1ccccc1[C@H]1CCc2nc3ccc(-c4cnc(C(C)(C)O)nc4)cn3c21.

What is the InChIKey of 2-[5-[(3R)-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol?

The InChIKey is VWGOVWLQKACEKH-GOSISDBHSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-24(2,29)23-25-12-16(13-26-23)15-8-11-21-27-19-10-9-18(22(19)28(21)14-15)17-6-4-5-7-20(17)30-3/h4-8,11-14,18,29H,9-10H2,1-3H3/t18-/m1/s1.

What are the key properties of 2-[5-[(3R)-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol?

2-[5-[(3R)-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 400.48 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3R)-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 122622513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).