acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-5,6-dimethyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one

C26H25N3O2 — CID 170763366

IUPACacetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-5,6-dimethyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
SMILESC#C.Cc1c(OCc2ncccn2)cc(=O)n(Cc2ccc(C#CC3CC3)cc2)c1C
InChIInChI=1S/C24H23N3O2.C2H2/c1-17-18(2)27(15-21-10-8-20(9-11-21)7-6-19-4-5-19)24(28)14-22(17)29-16-23-25-12-3-13-26-23;1-2/h3,8-14,19H,4-5,15-16H2,1-2H3;1-2H
InChIKeySCNRWHHOSXWBQN-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.89
Rot. Bonds5

About acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-5,6-dimethyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one

acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-5,6-dimethyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one (PubChem CID 170763366) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-5,6-dimethyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one.

Molecular Properties

Compound Nameacetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-5,6-dimethyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
PubChem CID170763366
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Nameacetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-5,6-dimethyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
SMILESC#C.Cc1c(OCc2ncccn2)cc(=O)n(Cc2ccc(C#CC3CC3)cc2)c1C
InChIInChI=1S/C24H23N3O2.C2H2/c1-17-18(2)27(15-21-10-8-20(9-11-21)7-6-19-4-5-19)24(28)14-22(17)29-16-23-25-12-3-13-26-23;1-2/h3,8-14,19H,4-5,15-16H2,1-2H3;1-2H
InChIKeySCNRWHHOSXWBQN-UHFFFAOYSA-N
XLogP3.89
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-5,6-dimethyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The IUPAC name of acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-5,6-dimethyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one (CID 170763366) is acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-5,6-dimethyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one.
What is the SMILES notation for acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-5,6-dimethyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The canonical SMILES for acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-5,6-dimethyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one is C#C.Cc1c(OCc2ncccn2)cc(=O)n(Cc2ccc(C#CC3CC3)cc2)c1C.
What is the InChIKey of acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-5,6-dimethyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The InChIKey is SCNRWHHOSXWBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2.C2H2/c1-17-18(2)27(15-21-10-8-20(9-11-21)7-6-19-4-5-19)24(28)14-22(17)29-16-23-25-12-3-13-26-23;1-2/h3,8-14,19H,4-5,15-16H2,1-2H3;1-2H.
What are the key properties of acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-5,6-dimethyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-5,6-dimethyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one has a molecular weight of 411.51 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-5,6-dimethyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one is sourced from PubChem (CID 170763366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).