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

C16H24N6O3 — CID 70721340

IUPAC2-[(1S,5R)-3-(2-amino-6-methoxypyrimidin-4-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
SMILESCOc1cc(N2C[C@@H]3CC[C@H](C2)N(CC(=O)N(C)C)C3=O)nc(N)n1
InChIInChI=1S/C16H24N6O3/c1-20(2)14(23)9-22-11-5-4-10(15(22)24)7-21(8-11)12-6-13(25-3)19-16(17)18-12/h6,10-11H,4-5,7-9H2,1-3H3,(H2,17,18,19)/t10-,11+/m0/s1
InChIKeyQKIZKAVOSUQZJC-WDEREUQCSA-N
MW348.41 g/mol
LogP-0.42
Rot. Bonds4

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

2-[(1S,5R)-3-(2-amino-6-methoxypyrimidin-4-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide (PubChem CID 70721340) has the molecular formula C16H24N6O3 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[(1S,5R)-3-(2-amino-6-methoxypyrimidin-4-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(1S,5R)-3-(2-amino-6-methoxypyrimidin-4-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
PubChem CID70721340
Molecular FormulaC16H24N6O3
Molecular Weight348.41 g/mol
Exact Mass348.19
IUPAC Name2-[(1S,5R)-3-(2-amino-6-methoxypyrimidin-4-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
SMILESCOc1cc(N2C[C@@H]3CC[C@H](C2)N(CC(=O)N(C)C)C3=O)nc(N)n1
InChIInChI=1S/C16H24N6O3/c1-20(2)14(23)9-22-11-5-4-10(15(22)24)7-21(8-11)12-6-13(25-3)19-16(17)18-12/h6,10-11H,4-5,7-9H2,1-3H3,(H2,17,18,19)/t10-,11+/m0/s1
InChIKeyQKIZKAVOSUQZJC-WDEREUQCSA-N
XLogP-0.42
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(1S,5R)-3-(2-amino-6-methoxypyrimidin-4-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-[(1S,5R)-3-(2-amino-6-methoxypyrimidin-4-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(1S,5R)-3-(2-amino-6-methoxypyrimidin-4-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide (CID 70721340) is 2-[(1S,5R)-3-(2-amino-6-methoxypyrimidin-4-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(1S,5R)-3-(2-amino-6-methoxypyrimidin-4-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(1S,5R)-3-(2-amino-6-methoxypyrimidin-4-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide is COc1cc(N2C[C@@H]3CC[C@H](C2)N(CC(=O)N(C)C)C3=O)nc(N)n1.
What is the InChIKey of 2-[(1S,5R)-3-(2-amino-6-methoxypyrimidin-4-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
The InChIKey is QKIZKAVOSUQZJC-WDEREUQCSA-N. The full InChI is InChI=1S/C16H24N6O3/c1-20(2)14(23)9-22-11-5-4-10(15(22)24)7-21(8-11)12-6-13(25-3)19-16(17)18-12/h6,10-11H,4-5,7-9H2,1-3H3,(H2,17,18,19)/t10-,11+/m0/s1.
What are the key properties of 2-[(1S,5R)-3-(2-amino-6-methoxypyrimidin-4-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
2-[(1S,5R)-3-(2-amino-6-methoxypyrimidin-4-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide has a molecular weight of 348.41 g/mol, XLogP of -0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-(2-amino-6-methoxypyrimidin-4-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 70721340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).