4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine

C21H28N6O — CID 110212961

About 4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine

4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine (PubChem CID 110212961) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine.

Molecular Properties

• Compound Name: 4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
• PubChem CID: 110212961
• Molecular Formula: C21H28N6O
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.23
• IUPAC Name: 4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
• SMILES: CCCc1ncc(CN2C3CCC2c2cnc(N4CCOCC4)nc2C3)cn1
• InChI: InChI=1S/C21H28N6O/c1-2-3-20-22-11-15(12-23-20)14-27-16-4-5-19(27)17-13-24-21(25-18(17)10-16)26-6-8-28-9-7-26/h11-13,16,19H,2-10,14H2,1H3
• InChIKey: MKFLOOMPICAMQZ-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 67.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.50
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine?

The IUPAC name of 4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine (CID 110212961) is 4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine.

What is the SMILES notation for 4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine?

The canonical SMILES for 4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine is CCCc1ncc(CN2C3CCC2c2cnc(N4CCOCC4)nc2C3)cn1.

What is the InChIKey of 4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine?

The InChIKey is MKFLOOMPICAMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-2-3-20-22-11-15(12-23-20)14-27-16-4-5-19(27)17-13-24-21(25-18(17)10-16)26-6-8-28-9-7-26/h11-13,16,19H,2-10,14H2,1H3.

What are the key properties of 4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine?

4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine has a molecular weight of 380.50 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine is sourced from PubChem (CID 110212961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).