1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-5-ylmethoxy)pyridin-2-one

C24H22FN3O2 — CID 164856131

IUPAC1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-5-ylmethoxy)pyridin-2-one
SMILESCc1cc(OCc2cncnc2)cc(=O)n1C(C)c1ccc(C#CC2CC2)c(F)c1
InChIInChI=1S/C24H22FN3O2/c1-16-9-22(30-14-19-12-26-15-27-13-19)11-24(29)28(16)17(2)21-8-7-20(23(25)10-21)6-5-18-3-4-18/h7-13,15,17-18H,3-4,14H2,1-2H3
InChIKeyHQEDCPGHUMTNIV-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.04
Rot. Bonds5

About 1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-5-ylmethoxy)pyridin-2-one

1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-5-ylmethoxy)pyridin-2-one (PubChem CID 164856131) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is 1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-5-ylmethoxy)pyridin-2-one.

Molecular Properties

Compound Name1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-5-ylmethoxy)pyridin-2-one
PubChem CID164856131
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-5-ylmethoxy)pyridin-2-one
SMILESCc1cc(OCc2cncnc2)cc(=O)n1C(C)c1ccc(C#CC2CC2)c(F)c1
InChIInChI=1S/C24H22FN3O2/c1-16-9-22(30-14-19-12-26-15-27-13-19)11-24(29)28(16)17(2)21-8-7-20(23(25)10-21)6-5-18-3-4-18/h7-13,15,17-18H,3-4,14H2,1-2H3
InChIKeyHQEDCPGHUMTNIV-UHFFFAOYSA-N
XLogP4.04
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.04
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-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-5-ylmethoxy)pyridin-2-one?
The IUPAC name of 1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-5-ylmethoxy)pyridin-2-one (CID 164856131) is 1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-5-ylmethoxy)pyridin-2-one.
What is the SMILES notation for 1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-5-ylmethoxy)pyridin-2-one?
The canonical SMILES for 1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-5-ylmethoxy)pyridin-2-one is Cc1cc(OCc2cncnc2)cc(=O)n1C(C)c1ccc(C#CC2CC2)c(F)c1.
What is the InChIKey of 1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-5-ylmethoxy)pyridin-2-one?
The InChIKey is HQEDCPGHUMTNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2/c1-16-9-22(30-14-19-12-26-15-27-13-19)11-24(29)28(16)17(2)21-8-7-20(23(25)10-21)6-5-18-3-4-18/h7-13,15,17-18H,3-4,14H2,1-2H3.
What are the key properties of 1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-5-ylmethoxy)pyridin-2-one?
1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-5-ylmethoxy)pyridin-2-one has a molecular weight of 403.46 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-5-ylmethoxy)pyridin-2-one is sourced from PubChem (CID 164856131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).