2-[(1R,5S)-3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

C20H29N5O2 — CID 133127739

IUPAC2-[(1R,5S)-3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
SMILESCc1cc(C2CCC2)nc(N2C[C@H]3CC[C@@H](C2)N(CC(=O)N(C)C)C3=O)n1
InChIInChI=1S/C20H29N5O2/c1-13-9-17(14-5-4-6-14)22-20(21-13)24-10-15-7-8-16(11-24)25(19(15)27)12-18(26)23(2)3/h9,14-16H,4-8,10-12H2,1-3H3/t15-,16+/m1/s1
InChIKeyRHDHQDCUMVGMPS-CVEARBPZSA-N
MW371.49 g/mol
LogP1.57
Rot. Bonds4

About 2-[(1R,5S)-3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

2-[(1R,5S)-3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide (PubChem CID 133127739) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 2-[(1R,5S)-3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(1R,5S)-3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
PubChem CID133127739
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name2-[(1R,5S)-3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
SMILESCc1cc(C2CCC2)nc(N2C[C@H]3CC[C@@H](C2)N(CC(=O)N(C)C)C3=O)n1
InChIInChI=1S/C20H29N5O2/c1-13-9-17(14-5-4-6-14)22-20(21-13)24-10-15-7-8-16(11-24)25(19(15)27)12-18(26)23(2)3/h9,14-16H,4-8,10-12H2,1-3H3/t15-,16+/m1/s1
InChIKeyRHDHQDCUMVGMPS-CVEARBPZSA-N
XLogP1.57
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(1R,5S)-3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(1R,5S)-3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide (CID 133127739) is 2-[(1R,5S)-3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(1R,5S)-3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(1R,5S)-3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide is Cc1cc(C2CCC2)nc(N2C[C@H]3CC[C@@H](C2)N(CC(=O)N(C)C)C3=O)n1.
What is the InChIKey of 2-[(1R,5S)-3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
The InChIKey is RHDHQDCUMVGMPS-CVEARBPZSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-13-9-17(14-5-4-6-14)22-20(21-13)24-10-15-7-8-16(11-24)25(19(15)27)12-18(26)23(2)3/h9,14-16H,4-8,10-12H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of 2-[(1R,5S)-3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
2-[(1R,5S)-3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide has a molecular weight of 371.49 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 133127739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).