6-methyl-5-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]-1H-pyrimidine-2,4-dione

C18H22N6O3 — CID 72878538

About 6-methyl-5-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]-1H-pyrimidine-2,4-dione

6-methyl-5-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]-1H-pyrimidine-2,4-dione (PubChem CID 72878538) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 6-methyl-5-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-methyl-5-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]-1H-pyrimidine-2,4-dione
• PubChem CID: 72878538
• Molecular Formula: C18H22N6O3
• Molecular Weight: 370.41 g/mol
• Exact Mass: 370.18
• IUPAC Name: 6-methyl-5-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]-1H-pyrimidine-2,4-dione
• SMILES: Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1C[C@H]2CC[C@@H]1CN(c1ncccn1)C2
• InChI: InChI=1S/C18H22N6O3/c1-11-14(16(26)22-18(27)21-11)7-15(25)24-9-12-3-4-13(24)10-23(8-12)17-19-5-2-6-20-17/h2,5-6,12-13H,3-4,7-10H2,1H3,(H2,21,22,26,27)/t12-,13+/m0/s1
• InChIKey: YZYZMQRCLKVZMU-QWHCGFSZSA-N
• XLogP: -0.17
• TPSA: 115.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.41
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]-1H-pyrimidine-2,4-dione?

The IUPAC name of 6-methyl-5-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]-1H-pyrimidine-2,4-dione (CID 72878538) is 6-methyl-5-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 6-methyl-5-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]-1H-pyrimidine-2,4-dione?

The canonical SMILES for 6-methyl-5-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1C[C@H]2CC[C@@H]1CN(c1ncccn1)C2.

What is the InChIKey of 6-methyl-5-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]-1H-pyrimidine-2,4-dione?

The InChIKey is YZYZMQRCLKVZMU-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-11-14(16(26)22-18(27)21-11)7-15(25)24-9-12-3-4-13(24)10-23(8-12)17-19-5-2-6-20-17/h2,5-6,12-13H,3-4,7-10H2,1H3,(H2,21,22,26,27)/t12-,13+/m0/s1.

What are the key properties of 6-methyl-5-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]-1H-pyrimidine-2,4-dione?

6-methyl-5-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 370.41 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-5-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 72878538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).