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

C20H30N4O2 — CID 137256744

IUPAC2,4-dimethyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one
SMILESCC(C)=CCN1C[C@@H]2CC[C@H]1CN(C(=O)Cc1c(C)nc(C)[nH]c1=O)C2
InChIInChI=1S/C20H30N4O2/c1-13(2)7-8-23-10-16-5-6-17(23)12-24(11-16)19(25)9-18-14(3)21-15(4)22-20(18)26/h7,16-17H,5-6,8-12H2,1-4H3,(H,21,22,26)/t16-,17-/m0/s1
InChIKeyLBFKKYHXSAEBMH-IRXDYDNUSA-N
MW358.49 g/mol
LogP1.82
Rot. Bonds4

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

2,4-dimethyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one (PubChem CID 137256744) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2,4-dimethyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-dimethyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one
PubChem CID137256744
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name2,4-dimethyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one
SMILESCC(C)=CCN1C[C@@H]2CC[C@H]1CN(C(=O)Cc1c(C)nc(C)[nH]c1=O)C2
InChIInChI=1S/C20H30N4O2/c1-13(2)7-8-23-10-16-5-6-17(23)12-24(11-16)19(25)9-18-14(3)21-15(4)22-20(18)26/h7,16-17H,5-6,8-12H2,1-4H3,(H,21,22,26)/t16-,17-/m0/s1
InChIKeyLBFKKYHXSAEBMH-IRXDYDNUSA-N
XLogP1.82
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2,4-dimethyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one (CID 137256744) is 2,4-dimethyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-dimethyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-dimethyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one is CC(C)=CCN1C[C@@H]2CC[C@H]1CN(C(=O)Cc1c(C)nc(C)[nH]c1=O)C2.
What is the InChIKey of 2,4-dimethyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one?
The InChIKey is LBFKKYHXSAEBMH-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-13(2)7-8-23-10-16-5-6-17(23)12-24(11-16)19(25)9-18-14(3)21-15(4)22-20(18)26/h7,16-17H,5-6,8-12H2,1-4H3,(H,21,22,26)/t16-,17-/m0/s1.
What are the key properties of 2,4-dimethyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one?
2,4-dimethyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one has a molecular weight of 358.49 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137256744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).