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

C27H31N3O2 — CID 164856459

IUPAC1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-4-ylmethoxy)pyridin-2-one;propane
SMILESCCC.Cc1cc(OCc2ccncn2)cc(=O)n1[C@H](C)c1ccc(C#CC2CC2)cc1
InChIInChI=1S/C24H23N3O2.C3H8/c1-17-13-23(29-15-22-11-12-25-16-26-22)14-24(28)27(17)18(2)21-9-7-20(8-10-21)6-5-19-3-4-19;1-3-2/h7-14,16,18-19H,3-4,15H2,1-2H3;3H2,1-2H3/t18-;/m1./s1
InChIKeyCIIFZLWNOOGEEG-GMUIIQOCSA-N
MW429.56 g/mol
LogP5.31
Rot. Bonds5

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

1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-4-ylmethoxy)pyridin-2-one;propane (PubChem CID 164856459) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-4-ylmethoxy)pyridin-2-one;propane.

Molecular Properties

Compound Name1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-4-ylmethoxy)pyridin-2-one;propane
PubChem CID164856459
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-4-ylmethoxy)pyridin-2-one;propane
SMILESCCC.Cc1cc(OCc2ccncn2)cc(=O)n1[C@H](C)c1ccc(C#CC2CC2)cc1
InChIInChI=1S/C24H23N3O2.C3H8/c1-17-13-23(29-15-22-11-12-25-16-26-22)14-24(28)27(17)18(2)21-9-7-20(8-10-21)6-5-19-3-4-19;1-3-2/h7-14,16,18-19H,3-4,15H2,1-2H3;3H2,1-2H3/t18-;/m1./s1
InChIKeyCIIFZLWNOOGEEG-GMUIIQOCSA-N
XLogP5.31
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.31
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 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-4-ylmethoxy)pyridin-2-one;propane?
The IUPAC name of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-4-ylmethoxy)pyridin-2-one;propane (CID 164856459) is 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-4-ylmethoxy)pyridin-2-one;propane.
What is the SMILES notation for 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-4-ylmethoxy)pyridin-2-one;propane?
The canonical SMILES for 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-4-ylmethoxy)pyridin-2-one;propane is CCC.Cc1cc(OCc2ccncn2)cc(=O)n1[C@H](C)c1ccc(C#CC2CC2)cc1.
What is the InChIKey of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-4-ylmethoxy)pyridin-2-one;propane?
The InChIKey is CIIFZLWNOOGEEG-GMUIIQOCSA-N. The full InChI is InChI=1S/C24H23N3O2.C3H8/c1-17-13-23(29-15-22-11-12-25-16-26-22)14-24(28)27(17)18(2)21-9-7-20(8-10-21)6-5-19-3-4-19;1-3-2/h7-14,16,18-19H,3-4,15H2,1-2H3;3H2,1-2H3/t18-;/m1./s1.
What are the key properties of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-4-ylmethoxy)pyridin-2-one;propane?
1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-4-ylmethoxy)pyridin-2-one;propane has a molecular weight of 429.56 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-4-ylmethoxy)pyridin-2-one;propane is sourced from PubChem (CID 164856459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).