1-[2-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane

C49H50N6O4 — CID 164856529

IUPAC1-[2-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane
SMILESCC.Cc1cc(OCc2ncccn2)cc(=O)n1CCc1ccc(C#CC2CC2)cc1.Cc1cc(OCc2ncccn2)cc(=O)n1Cc1ccc(C#CC2CC2)cc1
InChIInChI=1S/C24H23N3O2.C23H21N3O2.C2H6/c1-18-15-22(29-17-23-25-12-2-13-26-23)16-24(28)27(18)14-11-21-9-7-20(8-10-21)6-5-19-3-4-19;1-17-13-21(28-16-22-24-11-2-12-25-22)14-23(27)26(17)15-20-9-7-19(8-10-20)6-5-18-3-4-18;1-2/h2,7-10,12-13,15-16,19H,3-4,11,14,17H2,1H3;2,7-14,18H,3-4,15-16H2,1H3;1-2H3
InChIKeyKRCHFJLCGHNXLT-UHFFFAOYSA-N
MW786.98 g/mol
LogP7.89
Rot. Bonds11

About 1-[2-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane

1-[2-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane (PubChem CID 164856529) has the molecular formula C49H50N6O4 and a molecular weight of 786.98 g/mol. Its IUPAC name is 1-[2-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane.

Molecular Properties

Compound Name1-[2-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane
PubChem CID164856529
Molecular FormulaC49H50N6O4
Molecular Weight786.98 g/mol
Exact Mass786.39
IUPAC Name1-[2-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane
SMILESCC.Cc1cc(OCc2ncccn2)cc(=O)n1CCc1ccc(C#CC2CC2)cc1.Cc1cc(OCc2ncccn2)cc(=O)n1Cc1ccc(C#CC2CC2)cc1
InChIInChI=1S/C24H23N3O2.C23H21N3O2.C2H6/c1-18-15-22(29-17-23-25-12-2-13-26-23)16-24(28)27(18)14-11-21-9-7-20(8-10-21)6-5-19-3-4-19;1-17-13-21(28-16-22-24-11-2-12-25-22)14-23(27)26(17)15-20-9-7-19(8-10-20)6-5-18-3-4-18;1-2/h2,7-10,12-13,15-16,19H,3-4,11,14,17H2,1H3;2,7-14,18H,3-4,15-16H2,1H3;1-2H3
InChIKeyKRCHFJLCGHNXLT-UHFFFAOYSA-N
XLogP7.89
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.98
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[2-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane with MolForge

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Related Compounds

1-[[6-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane
CID 164856016
ethane;4-[[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]methyl]benzonitrile
CID 164856062
4-[[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]methyl]benzonitrile
CID 164856063
acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-5,6-dimethyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 170763366
2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde
CID 170763199
1-[[3-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 164856066
1-[[4-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 164856141
acetylene;1-[[4-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 164856211
6-methyl-1-[(4-propan-2-yloxyphenyl)methyl]-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 170763377
1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one
CID 164856468
1-[[4-(5-hydroxypentoxy)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 170763267
1-[1-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 164856645

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane?
The IUPAC name of 1-[2-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane (CID 164856529) is 1-[2-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane.
What is the SMILES notation for 1-[2-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane?
The canonical SMILES for 1-[2-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane is CC.Cc1cc(OCc2ncccn2)cc(=O)n1CCc1ccc(C#CC2CC2)cc1.Cc1cc(OCc2ncccn2)cc(=O)n1Cc1ccc(C#CC2CC2)cc1.
What is the InChIKey of 1-[2-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane?
The InChIKey is KRCHFJLCGHNXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2.C23H21N3O2.C2H6/c1-18-15-22(29-17-23-25-12-2-13-26-23)16-24(28)27(18)14-11-21-9-7-20(8-10-21)6-5-19-3-4-19;1-17-13-21(28-16-22-24-11-2-12-25-22)14-23(27)26(17)15-20-9-7-19(8-10-20)6-5-18-3-4-18;1-2/h2,7-10,12-13,15-16,19H,3-4,11,14,17H2,1H3;2,7-14,18H,3-4,15-16H2,1H3;1-2H3.
What are the key properties of 1-[2-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane?
1-[2-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane has a molecular weight of 786.98 g/mol, XLogP of 7.89, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane is sourced from PubChem (CID 164856529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).