4,6-dimethyl-1-[2-oxo-2-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidin-2-one

C18H28N4O2 — CID 155557973

IUPAC4,6-dimethyl-1-[2-oxo-2-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidin-2-one
SMILESCCCN1C[C@@H]2CC[C@H]1CN(C(=O)Cn1c(C)cc(C)nc1=O)C2
InChIInChI=1S/C18H28N4O2/c1-4-7-20-9-15-5-6-16(20)11-21(10-15)17(23)12-22-14(3)8-13(2)19-18(22)24/h8,15-16H,4-7,9-12H2,1-3H3/t15-,16-/m0/s1
InChIKeyUXQCCQBQELRCTH-HOTGVXAUSA-N
MW332.45 g/mol
LogP1.19
Rot. Bonds4

About 4,6-dimethyl-1-[2-oxo-2-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidin-2-one

4,6-dimethyl-1-[2-oxo-2-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidin-2-one (PubChem CID 155557973) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 4,6-dimethyl-1-[2-oxo-2-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-1-[2-oxo-2-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidin-2-one
PubChem CID155557973
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name4,6-dimethyl-1-[2-oxo-2-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidin-2-one
SMILESCCCN1C[C@@H]2CC[C@H]1CN(C(=O)Cn1c(C)cc(C)nc1=O)C2
InChIInChI=1S/C18H28N4O2/c1-4-7-20-9-15-5-6-16(20)11-21(10-15)17(23)12-22-14(3)8-13(2)19-18(22)24/h8,15-16H,4-7,9-12H2,1-3H3/t15-,16-/m0/s1
InChIKeyUXQCCQBQELRCTH-HOTGVXAUSA-N
XLogP1.19
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1-[2-oxo-2-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidin-2-one?
The IUPAC name of 4,6-dimethyl-1-[2-oxo-2-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidin-2-one (CID 155557973) is 4,6-dimethyl-1-[2-oxo-2-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidin-2-one.
What is the SMILES notation for 4,6-dimethyl-1-[2-oxo-2-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidin-2-one?
The canonical SMILES for 4,6-dimethyl-1-[2-oxo-2-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidin-2-one is CCCN1C[C@@H]2CC[C@H]1CN(C(=O)Cn1c(C)cc(C)nc1=O)C2.
What is the InChIKey of 4,6-dimethyl-1-[2-oxo-2-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidin-2-one?
The InChIKey is UXQCCQBQELRCTH-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-4-7-20-9-15-5-6-16(20)11-21(10-15)17(23)12-22-14(3)8-13(2)19-18(22)24/h8,15-16H,4-7,9-12H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of 4,6-dimethyl-1-[2-oxo-2-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidin-2-one?
4,6-dimethyl-1-[2-oxo-2-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidin-2-one has a molecular weight of 332.45 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1-[2-oxo-2-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidin-2-one is sourced from PubChem (CID 155557973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).