N-[2-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-8,8-dimethyl-2-azabicyclo[4.2.0]octan-7-yl]-2-methoxyacetamide

C23H31N5O2 — CID 126838745

IUPACN-[2-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-8,8-dimethyl-2-azabicyclo[4.2.0]octan-7-yl]-2-methoxyacetamide
SMILESCCc1cc(N2CCCC3C(NC(=O)COC)C(C)(C)C32)nc(-c2ccncc2)n1
InChIInChI=1S/C23H31N5O2/c1-5-16-13-18(26-22(25-16)15-8-10-24-11-9-15)28-12-6-7-17-20(23(2,3)21(17)28)27-19(29)14-30-4/h8-11,13,17,20-21H,5-7,12,14H2,1-4H3,(H,27,29)
InChIKeyFHRVIVBLRWVXCQ-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.86
Rot. Bonds6

About N-[2-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-8,8-dimethyl-2-azabicyclo[4.2.0]octan-7-yl]-2-methoxyacetamide

N-[2-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-8,8-dimethyl-2-azabicyclo[4.2.0]octan-7-yl]-2-methoxyacetamide (PubChem CID 126838745) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[2-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-8,8-dimethyl-2-azabicyclo[4.2.0]octan-7-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[2-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-8,8-dimethyl-2-azabicyclo[4.2.0]octan-7-yl]-2-methoxyacetamide
PubChem CID126838745
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC NameN-[2-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-8,8-dimethyl-2-azabicyclo[4.2.0]octan-7-yl]-2-methoxyacetamide
SMILESCCc1cc(N2CCCC3C(NC(=O)COC)C(C)(C)C32)nc(-c2ccncc2)n1
InChIInChI=1S/C23H31N5O2/c1-5-16-13-18(26-22(25-16)15-8-10-24-11-9-15)28-12-6-7-17-20(23(2,3)21(17)28)27-19(29)14-30-4/h8-11,13,17,20-21H,5-7,12,14H2,1-4H3,(H,27,29)
InChIKeyFHRVIVBLRWVXCQ-UHFFFAOYSA-N
XLogP2.86
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-8,8-dimethyl-2-azabicyclo[4.2.0]octan-7-yl]-2-methoxyacetamide?
The IUPAC name of N-[2-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-8,8-dimethyl-2-azabicyclo[4.2.0]octan-7-yl]-2-methoxyacetamide (CID 126838745) is N-[2-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-8,8-dimethyl-2-azabicyclo[4.2.0]octan-7-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[2-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-8,8-dimethyl-2-azabicyclo[4.2.0]octan-7-yl]-2-methoxyacetamide?
The canonical SMILES for N-[2-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-8,8-dimethyl-2-azabicyclo[4.2.0]octan-7-yl]-2-methoxyacetamide is CCc1cc(N2CCCC3C(NC(=O)COC)C(C)(C)C32)nc(-c2ccncc2)n1.
What is the InChIKey of N-[2-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-8,8-dimethyl-2-azabicyclo[4.2.0]octan-7-yl]-2-methoxyacetamide?
The InChIKey is FHRVIVBLRWVXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-5-16-13-18(26-22(25-16)15-8-10-24-11-9-15)28-12-6-7-17-20(23(2,3)21(17)28)27-19(29)14-30-4/h8-11,13,17,20-21H,5-7,12,14H2,1-4H3,(H,27,29).
What are the key properties of N-[2-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-8,8-dimethyl-2-azabicyclo[4.2.0]octan-7-yl]-2-methoxyacetamide?
N-[2-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-8,8-dimethyl-2-azabicyclo[4.2.0]octan-7-yl]-2-methoxyacetamide has a molecular weight of 409.53 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-8,8-dimethyl-2-azabicyclo[4.2.0]octan-7-yl]-2-methoxyacetamide is sourced from PubChem (CID 126838745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).