N-(4-ethoxyphenyl)-2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide

C20H25N5O2 — CID 175651446

IUPACN-(4-ethoxyphenyl)-2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
SMILESCCOc1ccc(NC(=O)CN2C3CC2CN(c2ccnc(C)n2)C3)cc1
InChIInChI=1S/C20H25N5O2/c1-3-27-18-6-4-15(5-7-18)23-20(26)13-25-16-10-17(25)12-24(11-16)19-8-9-21-14(2)22-19/h4-9,16-17H,3,10-13H2,1-2H3,(H,23,26)
InChIKeyHBWBZVPHQNUNSH-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.09
Rot. Bonds6

About N-(4-ethoxyphenyl)-2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide

N-(4-ethoxyphenyl)-2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide (PubChem CID 175651446) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
PubChem CID175651446
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC NameN-(4-ethoxyphenyl)-2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
SMILESCCOc1ccc(NC(=O)CN2C3CC2CN(c2ccnc(C)n2)C3)cc1
InChIInChI=1S/C20H25N5O2/c1-3-27-18-6-4-15(5-7-18)23-20(26)13-25-16-10-17(25)12-24(11-16)19-8-9-21-14(2)22-19/h4-9,16-17H,3,10-13H2,1-2H3,(H,23,26)
InChIKeyHBWBZVPHQNUNSH-UHFFFAOYSA-N
XLogP2.09
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide (CID 175651446) is N-(4-ethoxyphenyl)-2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide is CCOc1ccc(NC(=O)CN2C3CC2CN(c2ccnc(C)n2)C3)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
The InChIKey is HBWBZVPHQNUNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-3-27-18-6-4-15(5-7-18)23-20(26)13-25-16-10-17(25)12-24(11-16)19-8-9-21-14(2)22-19/h4-9,16-17H,3,10-13H2,1-2H3,(H,23,26).
What are the key properties of N-(4-ethoxyphenyl)-2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
N-(4-ethoxyphenyl)-2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide has a molecular weight of 367.45 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide is sourced from PubChem (CID 175651446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).