4,6-dimethyl-1-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidin-2-one

C20H30N4O2 — CID 155568349

IUPAC4,6-dimethyl-1-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidin-2-one
SMILESCC(C)=CCN1C[C@@H]2CC[C@H]1CN(C(=O)Cn1c(C)cc(C)nc1=O)C2
InChIInChI=1S/C20H30N4O2/c1-14(2)7-8-22-10-17-5-6-18(22)12-23(11-17)19(25)13-24-16(4)9-15(3)21-20(24)26/h7,9,17-18H,5-6,8,10-13H2,1-4H3/t17-,18-/m0/s1
InChIKeyCYUCZQBPXSHYAM-ROUUACIJSA-N
MW358.49 g/mol
LogP1.75
Rot. Bonds4

About 4,6-dimethyl-1-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidin-2-one

4,6-dimethyl-1-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidin-2-one (PubChem CID 155568349) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 4,6-dimethyl-1-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-1-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidin-2-one
PubChem CID155568349
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name4,6-dimethyl-1-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidin-2-one
SMILESCC(C)=CCN1C[C@@H]2CC[C@H]1CN(C(=O)Cn1c(C)cc(C)nc1=O)C2
InChIInChI=1S/C20H30N4O2/c1-14(2)7-8-22-10-17-5-6-18(22)12-23(11-17)19(25)13-24-16(4)9-15(3)21-20(24)26/h7,9,17-18H,5-6,8,10-13H2,1-4H3/t17-,18-/m0/s1
InChIKeyCYUCZQBPXSHYAM-ROUUACIJSA-N
XLogP1.75
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4,6-dimethyl-1-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidin-2-one?
The IUPAC name of 4,6-dimethyl-1-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidin-2-one (CID 155568349) is 4,6-dimethyl-1-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidin-2-one.
What is the SMILES notation for 4,6-dimethyl-1-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidin-2-one?
The canonical SMILES for 4,6-dimethyl-1-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidin-2-one is CC(C)=CCN1C[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-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidin-2-one?
The InChIKey is CYUCZQBPXSHYAM-ROUUACIJSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-14(2)7-8-22-10-17-5-6-18(22)12-23(11-17)19(25)13-24-16(4)9-15(3)21-20(24)26/h7,9,17-18H,5-6,8,10-13H2,1-4H3/t17-,18-/m0/s1.
What are the key properties of 4,6-dimethyl-1-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidin-2-one?
4,6-dimethyl-1-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidin-2-one has a molecular weight of 358.49 g/mol, XLogP of 1.75, 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-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidin-2-one is sourced from PubChem (CID 155568349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).