N-ethyl-N'-[2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-5-yl]butanediamide

C21H26N6O2 — CID 154782869

IUPACN-ethyl-N'-[2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-5-yl]butanediamide
SMILESCCNC(=O)CCC(=O)NC1C2CC1N(c1cc(C)nc(-c3cccnc3)n1)C2
InChIInChI=1S/C21H26N6O2/c1-3-23-18(28)6-7-19(29)26-20-15-10-16(20)27(12-15)17-9-13(2)24-21(25-17)14-5-4-8-22-11-14/h4-5,8-9,11,15-16,20H,3,6-7,10,12H2,1-2H3,(H,23,28)(H,26,29)
InChIKeyFSDXHQURKFGABY-UHFFFAOYSA-N
MW394.48 g/mol
LogP1.46
Rot. Bonds7

About N-ethyl-N'-[2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-5-yl]butanediamide

N-ethyl-N'-[2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-5-yl]butanediamide (PubChem CID 154782869) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-ethyl-N'-[2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-5-yl]butanediamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-5-yl]butanediamide
PubChem CID154782869
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC NameN-ethyl-N'-[2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-5-yl]butanediamide
SMILESCCNC(=O)CCC(=O)NC1C2CC1N(c1cc(C)nc(-c3cccnc3)n1)C2
InChIInChI=1S/C21H26N6O2/c1-3-23-18(28)6-7-19(29)26-20-15-10-16(20)27(12-15)17-9-13(2)24-21(25-17)14-5-4-8-22-11-14/h4-5,8-9,11,15-16,20H,3,6-7,10,12H2,1-2H3,(H,23,28)(H,26,29)
InChIKeyFSDXHQURKFGABY-UHFFFAOYSA-N
XLogP1.46
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-5-yl]butanediamide?
The IUPAC name of N-ethyl-N'-[2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-5-yl]butanediamide (CID 154782869) is N-ethyl-N'-[2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-5-yl]butanediamide.
What is the SMILES notation for N-ethyl-N'-[2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-5-yl]butanediamide?
The canonical SMILES for N-ethyl-N'-[2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-5-yl]butanediamide is CCNC(=O)CCC(=O)NC1C2CC1N(c1cc(C)nc(-c3cccnc3)n1)C2.
What is the InChIKey of N-ethyl-N'-[2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-5-yl]butanediamide?
The InChIKey is FSDXHQURKFGABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-3-23-18(28)6-7-19(29)26-20-15-10-16(20)27(12-15)17-9-13(2)24-21(25-17)14-5-4-8-22-11-14/h4-5,8-9,11,15-16,20H,3,6-7,10,12H2,1-2H3,(H,23,28)(H,26,29).
What are the key properties of N-ethyl-N'-[2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-5-yl]butanediamide?
N-ethyl-N'-[2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-5-yl]butanediamide has a molecular weight of 394.48 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-5-yl]butanediamide is sourced from PubChem (CID 154782869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).