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

C23H20FN3O2 — CID 164856254

IUPAC1-[[5-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
SMILESCc1cc(OCc2ncccn2)cc(=O)n1Cc1cc(C#CC2CC2)ccc1F
InChIInChI=1S/C23H20FN3O2/c1-16-11-20(29-15-22-25-9-2-10-26-22)13-23(28)27(16)14-19-12-18(7-8-21(19)24)6-5-17-3-4-17/h2,7-13,17H,3-4,14-15H2,1H3
InChIKeySTSGSHCKVJHJQF-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.47
Rot. Bonds5

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

1-[[5-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one (PubChem CID 164856254) has the molecular formula C23H20FN3O2 and a molecular weight of 389.43 g/mol. Its IUPAC name is 1-[[5-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one.

Molecular Properties

Compound Name1-[[5-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
PubChem CID164856254
Molecular FormulaC23H20FN3O2
Molecular Weight389.43 g/mol
Exact Mass389.15
IUPAC Name1-[[5-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
SMILESCc1cc(OCc2ncccn2)cc(=O)n1Cc1cc(C#CC2CC2)ccc1F
InChIInChI=1S/C23H20FN3O2/c1-16-11-20(29-15-22-25-9-2-10-26-22)13-23(28)27(16)14-19-12-18(7-8-21(19)24)6-5-17-3-4-17/h2,7-13,17H,3-4,14-15H2,1H3
InChIKeySTSGSHCKVJHJQF-UHFFFAOYSA-N
XLogP3.47
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 164855993
1-[1-[4-(2-Cyclopropylethynyl)phenyl]-3,3,3-trifluoropropyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 164856101
1-[(1S)-1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 164856121
1-[1-[4-(2-Cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-5-ylmethoxy)pyridin-2-one
CID 164856131
1-[1-[4-(2-Cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 164856404
1-[(1R)-1-[4-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 164856163
1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one
CID 164856255
1-[[4-(2-Cyclopropylethynyl)-3-fluorophenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 164856294
1-[1-[4-(2-Cyclopropylethynyl)-3,5-difluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 164856473
1-[1-[4-(2-Cyclobutylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 164856519
1-[[4-(2-Cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one
CID 164856540
1-[[3-[3-[2-[2-[3-fluoro-4-[(1R)-1-[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]-3-methylazetidin-1-yl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 164856637

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The IUPAC name of 1-[[5-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one (CID 164856254) is 1-[[5-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one.
What is the SMILES notation for 1-[[5-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The canonical SMILES for 1-[[5-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one is Cc1cc(OCc2ncccn2)cc(=O)n1Cc1cc(C#CC2CC2)ccc1F.
What is the InChIKey of 1-[[5-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The InChIKey is STSGSHCKVJHJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2/c1-16-11-20(29-15-22-25-9-2-10-26-22)13-23(28)27(16)14-19-12-18(7-8-21(19)24)6-5-17-3-4-17/h2,7-13,17H,3-4,14-15H2,1H3.
What are the key properties of 1-[[5-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
1-[[5-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one has a molecular weight of 389.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one is sourced from PubChem (CID 164856254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).