1-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one

C20H30N4O2 — CID 133116404

IUPAC1-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CC(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)c(=O)n1
InChIInChI=1S/C20H30N4O2/c1-14-8-15(2)24(20(26)21-14)13-19(25)23-11-17-6-7-18(12-23)22(10-17)9-16-4-3-5-16/h8,16-18H,3-7,9-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyMVQMNVMCPJNEGM-ROUUACIJSA-N
MW358.49 g/mol
LogP1.58
Rot. Bonds4

About 1-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one

1-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one (PubChem CID 133116404) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
PubChem CID133116404
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name1-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CC(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)c(=O)n1
InChIInChI=1S/C20H30N4O2/c1-14-8-15(2)24(20(26)21-14)13-19(25)23-11-17-6-7-18(12-23)22(10-17)9-16-4-3-5-16/h8,16-18H,3-7,9-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyMVQMNVMCPJNEGM-ROUUACIJSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-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 1-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one (CID 133116404) is 1-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(CC(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)c(=O)n1.
What is the InChIKey of 1-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
The InChIKey is MVQMNVMCPJNEGM-ROUUACIJSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-14-8-15(2)24(20(26)21-14)13-19(25)23-11-17-6-7-18(12-23)22(10-17)9-16-4-3-5-16/h8,16-18H,3-7,9-13H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of 1-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
1-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one has a molecular weight of 358.49 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 133116404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).