bis(carbon dioxide);N-[3-ethyl-1-oxo-1-[4-(4-pyrimidin-2-ylphenoxy)phenyl]pentan-3-yl]acetamide

C27H27N3O7 — CID 160985031

IUPACbis(carbon dioxide);N-[3-ethyl-1-oxo-1-[4-(4-pyrimidin-2-ylphenoxy)phenyl]pentan-3-yl]acetamide
SMILESCCC(CC)(CC(=O)c1ccc(Oc2ccc(-c3ncccn3)cc2)cc1)NC(C)=O.O=C=O.O=C=O
InChIInChI=1S/C25H27N3O3.2CO2/c1-4-25(5-2,28-18(3)29)17-23(30)19-7-11-21(12-8-19)31-22-13-9-20(10-14-22)24-26-15-6-16-27-24;2*2-1-3/h6-16H,4-5,17H2,1-3H3,(H,28,29);;
InChIKeySZZVYMYFAGPOBU-UHFFFAOYSA-N
MW505.53 g/mol
LogP4.04
Rot. Bonds9

About bis(carbon dioxide);N-[3-ethyl-1-oxo-1-[4-(4-pyrimidin-2-ylphenoxy)phenyl]pentan-3-yl]acetamide

bis(carbon dioxide);N-[3-ethyl-1-oxo-1-[4-(4-pyrimidin-2-ylphenoxy)phenyl]pentan-3-yl]acetamide (PubChem CID 160985031) has the molecular formula C27H27N3O7 and a molecular weight of 505.53 g/mol. Its IUPAC name is bis(carbon dioxide);N-[3-ethyl-1-oxo-1-[4-(4-pyrimidin-2-ylphenoxy)phenyl]pentan-3-yl]acetamide.

Molecular Properties

Compound Namebis(carbon dioxide);N-[3-ethyl-1-oxo-1-[4-(4-pyrimidin-2-ylphenoxy)phenyl]pentan-3-yl]acetamide
PubChem CID160985031
Molecular FormulaC27H27N3O7
Molecular Weight505.53 g/mol
Exact Mass505.18
IUPAC Namebis(carbon dioxide);N-[3-ethyl-1-oxo-1-[4-(4-pyrimidin-2-ylphenoxy)phenyl]pentan-3-yl]acetamide
SMILESCCC(CC)(CC(=O)c1ccc(Oc2ccc(-c3ncccn3)cc2)cc1)NC(C)=O.O=C=O.O=C=O
InChIInChI=1S/C25H27N3O3.2CO2/c1-4-25(5-2,28-18(3)29)17-23(30)19-7-11-21(12-8-19)31-22-13-9-20(10-14-22)24-26-15-6-16-27-24;2*2-1-3/h6-16H,4-5,17H2,1-3H3,(H,28,29);;
InChIKeySZZVYMYFAGPOBU-UHFFFAOYSA-N
XLogP4.04
TPSA149.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);N-[3-ethyl-1-oxo-1-[4-(4-pyrimidin-2-ylphenoxy)phenyl]pentan-3-yl]acetamide?
The IUPAC name of bis(carbon dioxide);N-[3-ethyl-1-oxo-1-[4-(4-pyrimidin-2-ylphenoxy)phenyl]pentan-3-yl]acetamide (CID 160985031) is bis(carbon dioxide);N-[3-ethyl-1-oxo-1-[4-(4-pyrimidin-2-ylphenoxy)phenyl]pentan-3-yl]acetamide.
What is the SMILES notation for bis(carbon dioxide);N-[3-ethyl-1-oxo-1-[4-(4-pyrimidin-2-ylphenoxy)phenyl]pentan-3-yl]acetamide?
The canonical SMILES for bis(carbon dioxide);N-[3-ethyl-1-oxo-1-[4-(4-pyrimidin-2-ylphenoxy)phenyl]pentan-3-yl]acetamide is CCC(CC)(CC(=O)c1ccc(Oc2ccc(-c3ncccn3)cc2)cc1)NC(C)=O.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);N-[3-ethyl-1-oxo-1-[4-(4-pyrimidin-2-ylphenoxy)phenyl]pentan-3-yl]acetamide?
The InChIKey is SZZVYMYFAGPOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3.2CO2/c1-4-25(5-2,28-18(3)29)17-23(30)19-7-11-21(12-8-19)31-22-13-9-20(10-14-22)24-26-15-6-16-27-24;2*2-1-3/h6-16H,4-5,17H2,1-3H3,(H,28,29);;.
What are the key properties of bis(carbon dioxide);N-[3-ethyl-1-oxo-1-[4-(4-pyrimidin-2-ylphenoxy)phenyl]pentan-3-yl]acetamide?
bis(carbon dioxide);N-[3-ethyl-1-oxo-1-[4-(4-pyrimidin-2-ylphenoxy)phenyl]pentan-3-yl]acetamide has a molecular weight of 505.53 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);N-[3-ethyl-1-oxo-1-[4-(4-pyrimidin-2-ylphenoxy)phenyl]pentan-3-yl]acetamide is sourced from PubChem (CID 160985031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).