1-[[6-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane

C24H26N4O2 — CID 164856016

IUPAC1-[[6-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane
SMILESCC.Cc1cc(OCc2ncccn2)cc(=O)n1Cc1ccc(C#CC2CC2)nc1
InChIInChI=1S/C22H20N4O2.C2H6/c1-16-11-20(28-15-21-23-9-2-10-24-21)12-22(27)26(16)14-18-6-8-19(25-13-18)7-5-17-3-4-17;1-2/h2,6,8-13,17H,3-4,14-15H2,1H3;1-2H3
InChIKeyWTJAQUCPJCDNDO-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.76
Rot. Bonds5

About 1-[[6-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane

1-[[6-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane (PubChem CID 164856016) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-[[6-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane.

Molecular Properties

Compound Name1-[[6-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane
PubChem CID164856016
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name1-[[6-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane
SMILESCC.Cc1cc(OCc2ncccn2)cc(=O)n1Cc1ccc(C#CC2CC2)nc1
InChIInChI=1S/C22H20N4O2.C2H6/c1-16-11-20(28-15-21-23-9-2-10-24-21)12-22(27)26(16)14-18-6-8-19(25-13-18)7-5-17-3-4-17;1-2/h2,6,8-13,17H,3-4,14-15H2,1H3;1-2H3
InChIKeyWTJAQUCPJCDNDO-UHFFFAOYSA-N
XLogP3.76
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
1-[[3-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 164856066
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
6-methyl-1-[(4-propan-2-yloxyphenyl)methyl]-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 170763377
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-[[4-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 164856141
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
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
1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one
CID 164856468

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane?
The IUPAC name of 1-[[6-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane (CID 164856016) is 1-[[6-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane.
What is the SMILES notation for 1-[[6-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane?
The canonical SMILES for 1-[[6-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane is CC.Cc1cc(OCc2ncccn2)cc(=O)n1Cc1ccc(C#CC2CC2)nc1.
What is the InChIKey of 1-[[6-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane?
The InChIKey is WTJAQUCPJCDNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2.C2H6/c1-16-11-20(28-15-21-23-9-2-10-24-21)12-22(27)26(16)14-18-6-8-19(25-13-18)7-5-17-3-4-17;1-2/h2,6,8-13,17H,3-4,14-15H2,1H3;1-2H3.
What are the key properties of 1-[[6-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane?
1-[[6-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane has a molecular weight of 402.50 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane is sourced from PubChem (CID 164856016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).