4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one

C20H30N4O2 — CID 72882217

About 4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one

4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one (PubChem CID 72882217) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
• PubChem CID: 72882217
• Molecular Formula: C20H30N4O2
• Molecular Weight: 358.49 g/mol
• Exact Mass: 358.24
• IUPAC Name: 4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
• SMILES: CC(C)Cc1cc(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3)nc(=O)[nH]1
• InChI: InChI=1S/C20H30N4O2/c1-13(2)7-16-8-18(22-20(26)21-16)19(25)24-11-15-5-6-17(12-24)23(10-15)9-14-3-4-14/h8,13-15,17H,3-7,9-12H2,1-2H3,(H,21,22,26)/t15-,17-/m1/s1
• InChIKey: QSJJSNIVQAJOKR-NVXWUHKLSA-N
• XLogP: 1.91
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.49
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one?

The IUPAC name of 4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one (CID 72882217) is 4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one.

What is the SMILES notation for 4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one?

The canonical SMILES for 4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one is CC(C)Cc1cc(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3)nc(=O)[nH]1.

What is the InChIKey of 4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one?

The InChIKey is QSJJSNIVQAJOKR-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-13(2)7-16-8-18(22-20(26)21-16)19(25)24-11-15-5-6-17(12-24)23(10-15)9-14-3-4-14/h8,13-15,17H,3-7,9-12H2,1-2H3,(H,21,22,26)/t15-,17-/m1/s1.

What are the key properties of 4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one?

4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one has a molecular weight of 358.49 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 72882217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).